MMsINC Database Search


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MMsINC code: MMs02632192

Type: Neutral
Formula: C₁₅H₉Cl₂N₅

SMILES:

Clc1cc2c([nH]cc2-c2nnnn2-c2ccccc2)cc1Cl

InChI:

InChI=1/C15H9Cl2N5/c16-12-6-10-11(8-18-14(10)7-13(12)17)15-19-20-21-22(15)9-4-2-1-3-5-9/h1-8,18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6669 kcal/mol

Physical Properties
Molecular Weight: 330.178 g/mol	logS: -5.49747	SlogP: 4.1174	Reactive groups: 0

Topological Properties
Globularity: 0.0920988	Sterimol/B1: 2.34273	Sterimol/B2: 3.03066	Sterimol/B3: 4.26713
Sterimol/B4: 7.15011	Sterimol/L: 15.1153

Surface and Volume Properties
Accessible surface: 510.403	Positive charged surface: 178.255	Negative charged surface: 294.715	Volume: 276.25
Hydrophobic surface: 432.127	Hydrophilic surface: 78.276

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.