MMsINC Database Search


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MMsINC code: MMs00011394

Type: Neutral
Formula: C₈H₆ClNO

SMILES:

Clc1cccc(C)c1N=C=O

InChI:

InChI=1/C8H6ClNO/c1-6-3-2-4-7(9)8(6)10-5-11/h2-4H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5209 kcal/mol

Physical Properties
Molecular Weight: 167.595 g/mol	logS: -2.20995	SlogP: 2.61572	Reactive groups: 1

Topological Properties
Globularity: 0.0265899	Sterimol/B1: 2.10193	Sterimol/B2: 2.28929	Sterimol/B3: 2.51221
Sterimol/B4: 6.07832	Sterimol/L: 9.46953

Surface and Volume Properties
Accessible surface: 326.926	Positive charged surface: 163.69	Negative charged surface: 163.237	Volume: 146.375
Hydrophobic surface: 253.129	Hydrophilic surface: 73.797

Pharmacophoric Properties
Hydrogen bond donors: 0	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.