MMsINC Database Search


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MMsINC code: MMs02683320

Type: Neutral
Formula: C₁₀H₇ClN₂O₂

SMILES:

Clc1ccccc1-c1nocc1C(=O)N

InChI:

InChI=1/C10H7ClN2O2/c11-8-4-2-1-3-6(8)9-7(10(12)14)5-15-13-9/h1-5H,(H2,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8005 kcal/mol

Physical Properties
Molecular Weight: 222.631 g/mol	logS: -3.41282	SlogP: 2.0939	Reactive groups: 0

Topological Properties
Globularity: 0.0708618	Sterimol/B1: 2.24865	Sterimol/B2: 2.46007	Sterimol/B3: 3.73755
Sterimol/B4: 6.11126	Sterimol/L: 11.2161

Surface and Volume Properties
Accessible surface: 384.243	Positive charged surface: 164.521	Negative charged surface: 219.723	Volume: 187.75
Hydrophobic surface: 272.754	Hydrophilic surface: 111.489

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.