MMsINC Database Search


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MMsINC code: MMs02676759

Type: Neutral
Formula: C₈H₃ClN₂O

SMILES:

Clc1cc(C#N)c(O)c(c1)C#N

InChI:

InChI=1/C8H3ClN2O/c9-7-1-5(3-10)8(12)6(2-7)4-11/h1-2,12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7515 kcal/mol

Physical Properties
Molecular Weight: 178.578 g/mol	logS: -2.45908	SlogP: 1.78897	Reactive groups: 0

Topological Properties
Globularity: 0.0118639	Sterimol/B1: 2.17383	Sterimol/B2: 2.20855	Sterimol/B3: 4.46328
Sterimol/B4: 5.2303	Sterimol/L: 10.7734

Surface and Volume Properties
Accessible surface: 347.203	Positive charged surface: 132.421	Negative charged surface: 214.782	Volume: 151.375
Hydrophobic surface: 156.59	Hydrophilic surface: 190.613

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.