MMsINC Database Search


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MMsINC code: MMs02245411

Type: Neutral
Formula: C₉H₅Cl₃N₂

SMILES:

Clc1nc(nc2c1cccc2)C(Cl)Cl

InChI:

InChI=1/C9H5Cl3N2/c10-7(11)9-13-6-4-2-1-3-5(6)8(12)14-9/h1-4,7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.46 kcal/mol

Physical Properties
Molecular Weight: 247.512 g/mol	logS: -4.39664	SlogP: 3.8549	Reactive groups: 0

Topological Properties
Globularity: 0.0199967	Sterimol/B1: 2.68657	Sterimol/B2: 2.7187	Sterimol/B3: 4.27032
Sterimol/B4: 5.30771	Sterimol/L: 11.9035

Surface and Volume Properties
Accessible surface: 399.921	Positive charged surface: 121.553	Negative charged surface: 272.832	Volume: 190.875
Hydrophobic surface: 239.113	Hydrophilic surface: 160.808

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.