MMsINC Database Search


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MMsINC code: MMs03218381

Type: Neutral
Formula: C₁₃H₈ClN

SMILES:

Clc1cc2nc3c(cc2cc1)cccc3

InChI:

InChI=1/C13H8ClN/c14-11-6-5-10-7-9-3-1-2-4-12(9)15-13(10)8-11/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9445 kcal/mol

Physical Properties
Molecular Weight: 213.667 g/mol	logS: -4.55439	SlogP: 4.0414	Reactive groups: 0

Topological Properties
Globularity: 1.90798e-07	Sterimol/B1: 2.09765	Sterimol/B2: 2.09844	Sterimol/B3: 3.43386
Sterimol/B4: 4.62665	Sterimol/L: 13.1673

Surface and Volume Properties
Accessible surface: 405.421	Positive charged surface: 171.415	Negative charged surface: 222.935	Volume: 200.75
Hydrophobic surface: 379.991	Hydrophilic surface: 25.43

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.