MMsINC Database Search


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MMsINC code: MMs00917928

Type: Tautomer
Formula: C₁₈H₁₃ClN₄

SMILES:

Clc1ccc(cc1)-c1nc2n(C=CN=C2)c1Nc1ccccc1

InChI:

InChI=1/C18H13ClN4/c19-14-8-6-13(7-9-14)17-18(21-15-4-2-1-3-5-15)23-11-10-20-12-16(23)22-17/h1-12,21H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5542 kcal/mol

Physical Properties
Molecular Weight: 320.783 g/mol	logS: -5.06502	SlogP: 4.8078	Reactive groups: 0

Topological Properties
Globularity: 0.108238	Sterimol/B1: 2.68954	Sterimol/B2: 3.08753	Sterimol/B3: 4.37921
Sterimol/B4: 9.6283	Sterimol/L: 13.7644

Surface and Volume Properties
Accessible surface: 546.171	Positive charged surface: 298.753	Negative charged surface: 247.419	Volume: 297.625
Hydrophobic surface: 474.1	Hydrophilic surface: 72.071

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00917927
CHEMDIV-ZINC03896475