MMsINC Database Search


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MMsINC code: MMs00045394

Type: Neutral
Formula: C₁₃H₇Cl₃N₂

SMILES:

Clc1cc(-n2nc3c(cccc3)c2Cl)cc(Cl)c1

InChI:

InChI=1/C13H7Cl3N2/c14-8-5-9(15)7-10(6-8)18-13(16)11-3-1-2-4-12(11)17-18/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7742 kcal/mol

Physical Properties
Molecular Weight: 297.572 g/mol	logS: -5.8996	SlogP: 4.9857	Reactive groups: 0

Topological Properties
Globularity: 0.0200573	Sterimol/B1: 2.67913	Sterimol/B2: 3.08487	Sterimol/B3: 4.02931
Sterimol/B4: 5.2949	Sterimol/L: 13.6409

Surface and Volume Properties
Accessible surface: 477.889	Positive charged surface: 139.727	Negative charged surface: 332.849	Volume: 241.125
Hydrophobic surface: 454.639	Hydrophilic surface: 23.25

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.