MMsINC Database Search


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MMsINC code: MMs00020593

Type: Neutral
Formula: C₆H₃ClN₂

SMILES:

Clc1ncc(cc1)C#N

InChI:

InChI=1/C6H3ClN2/c7-6-2-1-5(3-8)4-9-6/h1-2,4H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.6203 kcal/mol

Physical Properties
Molecular Weight: 138.557 g/mol	logS: -1.52322	SlogP: 1.60668	Reactive groups: 0

Topological Properties
Globularity: 3.71185e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09887	Sterimol/B3: 2.49025
Sterimol/B4: 4.73678	Sterimol/L: 10.9398

Surface and Volume Properties
Accessible surface: 294.413	Positive charged surface: 125.348	Negative charged surface: 169.065	Volume: 121.25
Hydrophobic surface: 193.807	Hydrophilic surface: 100.606

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.