MMsINC Database Search


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MMsINC code: MMs00616952

Type: Neutral
Formula: C₁₀H₅ClN₂O

SMILES:

Clc1cc(ccc1O)C=C(C#N)C#N

InChI:

InChI=1/C10H5ClN2O/c11-9-4-7(1-2-10(9)14)3-8(5-12)6-13/h1-4,14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9836 kcal/mol

Physical Properties
Molecular Weight: 204.616 g/mol	logS: -3.00093	SlogP: 2.47617	Reactive groups: 0

Topological Properties
Globularity: 0.0397217	Sterimol/B1: 2.4971	Sterimol/B2: 2.72305	Sterimol/B3: 3.05536
Sterimol/B4: 6.2772	Sterimol/L: 12.6244

Surface and Volume Properties
Accessible surface: 385.324	Positive charged surface: 161.019	Negative charged surface: 224.305	Volume: 180.75
Hydrophobic surface: 202.345	Hydrophilic surface: 182.979

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.