MMsINC Database Search


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MMsINC code: MMs03020271

Type: Neutral
Formula: C₁₉H₁₄ClN₇

SMILES:

Clc1ccc2[nH]ccc2c1Cc1nc(nc(n1)N)Nc1ccc(cc1)C#N

InChI:

InChI=1/C19H14ClN7/c20-15-5-6-16-13(7-8-23-16)14(15)9-17-25-18(22)27-19(26-17)24-12-3-1-11(10-21)2-4-12/h1-8,23H,9H2,(H3,22,24,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.6737 kcal/mol

Physical Properties
Molecular Weight: 375.823 g/mol	logS: -6.00475	SlogP: 3.79455	Reactive groups: 0

Topological Properties
Globularity: 0.0922579	Sterimol/B1: 2.77363	Sterimol/B2: 4.25751	Sterimol/B3: 5.19433
Sterimol/B4: 6.1777	Sterimol/L: 17.4995

Surface and Volume Properties
Accessible surface: 613.977	Positive charged surface: 345.135	Negative charged surface: 265.091	Volume: 337
Hydrophobic surface: 361.153	Hydrophilic surface: 252.824

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules: no related molecules available.