MMsINC Database Search


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MMsINC code: MMs03131237

Type: Neutral
Formula: C₇H₇ClN₂

SMILES:

Clc1cc(C)c(N=N)cc1

InChI:

InChI=1/C7H7ClN2/c1-5-4-6(8)2-3-7(5)10-9/h2-4,9H,1H3/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3659 kcal/mol

Physical Properties
Molecular Weight: 154.6 g/mol	logS: -2.45457	SlogP: 3.31089	Reactive groups: 0

Topological Properties
Globularity: 0.0263937	Sterimol/B1: 2.10151	Sterimol/B2: 2.28756	Sterimol/B3: 2.51205
Sterimol/B4: 6.11196	Sterimol/L: 10.7025

Surface and Volume Properties
Accessible surface: 328.82	Positive charged surface: 149.387	Negative charged surface: 179.433	Volume: 142.125
Hydrophobic surface: 271.556	Hydrophilic surface: 57.264

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

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Ions/Tautomers related molecules: no related molecules available.