MMsINC Database Search


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MMsINC code: MMs02213969

Type: Neutral
Formula: C₁₀H₇ClN₂

SMILES:

Clc1nc(ncc1)-c1ccccc1

InChI:

InChI=1/C10H7ClN2/c11-9-6-7-12-10(13-9)8-4-2-1-3-5-8/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.6287 kcal/mol

Physical Properties
Molecular Weight: 190.633 g/mol	logS: -4.01895	SlogP: 2.797	Reactive groups: 0

Topological Properties
Globularity: 2.88056e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09952	Sterimol/B3: 3.79179
Sterimol/B4: 4.57961	Sterimol/L: 12.057

Surface and Volume Properties
Accessible surface: 377.984	Positive charged surface: 179.709	Negative charged surface: 192.739	Volume: 176.875
Hydrophobic surface: 348.916	Hydrophilic surface: 29.068

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.