3D structure for 7-[2-METHOXY-1-(METHOXYMETHYL)ETHYL]-7H-PYRROLO[3,2-F] QUINAZOLINE-1,3-DIAMINE (DB08203)

447099
  -OEChem-10051721163D

41 43  0     0  0  0  0  0  0999 V2000
    3.1130   -2.4299   -0.3500 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0478    2.4191   -0.4178 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7506    0.0112    0.3023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4645   -0.0377   -1.4540 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1656    0.0042    0.8548 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6195    0.0420    2.5953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7393   -0.0330   -0.8799 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0323    0.0025   -0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5222   -0.0050   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4504    0.0112    0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501   -1.2536   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8310    1.2804   -0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5923    0.0363    1.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8178   -0.0002    0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2428    0.0374    1.9286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1993   -0.0319   -1.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1751   -0.0273   -1.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1583   -0.0425   -2.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8668    0.0144    1.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3880   -0.0216   -0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8893   -3.6009   -0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7745    3.6251   -0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8296   -0.0186   -1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161   -1.2733    1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7802   -1.2432   -0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1101    1.3366    0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7512    1.2800   -0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4410    0.0575    2.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1427    0.0774    2.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9519   -0.0446   -2.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4156   -0.0635   -3.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7672   -3.6015   -0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2730   -4.4702   -0.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1979   -3.6759    0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6568    3.6474   -0.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0715    3.7340    0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1254    4.4632   -0.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4499    0.1458    3.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9608   -0.6414    2.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4704   -0.0217   -0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9593   -0.0523   -1.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 21  1  0  0  0  0
  2 12  1  0  0  0  0
  2 22  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4 17  1  0  0  0  0
  4 20  2  0  0  0  0
  5 19  2  0  0  0  0
  5 20  1  0  0  0  0
  6 19  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7 20  1  0  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  2  0  0  0  0
 13 28  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 18 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08203

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MQTGHZCEDQNMOZ-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
COCC(COC)N1C=CC2=C1C=CC1=NC(N)=NC(N)=C21

> <INCHI_IDENTIFIER>
InChI=1S/C15H19N5O2/c1-21-7-9(8-22-2)20-6-5-10-12(20)4-3-11-13(10)14(16)19-15(17)18-11/h3-6,9H,7-8H2,1-2H3,(H4,16,17,18,19)

> <INCHI_KEY>
MQTGHZCEDQNMOZ-UHFFFAOYSA-N

> <FORMULA>
C15H19N5O2

> <MOLECULAR_WEIGHT>
301.3437

> <EXACT_MASS>
301.153874877

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.39465396501182326

> <JCHEM_AVERAGE_POLARIZABILITY>
32.47671931534825

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-(1,3-dimethoxypropan-2-yl)-7H-pyrrolo[3,2-f]quinazoline-1,3-diamine

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
1.3287082943333337

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.77345004035409

> <JCHEM_PKA_STRONGEST_BASIC>
5.981319742020313

> <JCHEM_POLAR_SURFACE_AREA>
101.21

> <JCHEM_REFRACTIVITY>
86.20120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 7-[2-METHOXY-1-(METHOXYMETHYL)ETHYL]-7H-PYRROLO[3,2-F] QUINAZOLINE-1,3-DIAMINE (DB08203)

Structure for 7-[2-METHOXY-1-(METHOXYMETHYL)ETHYL]-7H-PYRROLO[3,2-F] QUINAZOLINE-1,3-DIAMINE (DB08203)