MMsINC Database Search


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MMsINC code: MMs00079245

Type: Neutral
Formula: C₁₀H₇ClN₂O

SMILES:

Clc1ccccc1\C=C(\C(=O)N)/C#N

InChI:

InChI=1/C10H7ClN2O/c11-9-4-2-1-3-7(9)5-8(6-12)10(13)14/h1-5H,(H2,13,14)/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2597 kcal/mol

Physical Properties
Molecular Weight: 206.632 g/mol	logS: -3.26407	SlogP: 1.73228	Reactive groups: 1

Topological Properties
Globularity: 0.0286326	Sterimol/B1: 2.18596	Sterimol/B2: 2.81257	Sterimol/B3: 3.35204
Sterimol/B4: 6.37734	Sterimol/L: 12.1663

Surface and Volume Properties
Accessible surface: 385.222	Positive charged surface: 171.992	Negative charged surface: 213.23	Volume: 183.125
Hydrophobic surface: 226.371	Hydrophilic surface: 158.851

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.