MMsINC Database Search


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MMsINC code: MMs02613777

Type: Neutral
Formula: C₁₀H₉ClN₂

SMILES:

Clc1ccc(cc1)-c1cn(nc1)C

InChI:

InChI=1/C10H9ClN2/c1-13-7-9(6-12-13)8-2-4-10(11)5-3-8/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2753 kcal/mol

Physical Properties
Molecular Weight: 192.649 g/mol	logS: -2.8756	SlogP: 3.0997	Reactive groups: 0

Topological Properties
Globularity: 0.00849451	Sterimol/B1: 2.0986	Sterimol/B2: 2.51303	Sterimol/B3: 3.47724
Sterimol/B4: 4.58111	Sterimol/L: 13.6174

Surface and Volume Properties
Accessible surface: 392.225	Positive charged surface: 213.999	Negative charged surface: 178.227	Volume: 182.125
Hydrophobic surface: 354.114	Hydrophilic surface: 38.111

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.