MMsINC Database Search


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MMsINC code: MMs02213561

Type: Neutral
Formula: C₉H₅Cl₂N₃

SMILES:

Clc1nc(nc(Cl)n1)-c1ccccc1

InChI:

InChI=1/C9H5Cl2N3/c10-8-12-7(13-9(11)14-8)6-4-2-1-3-5-6/h1-5H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.88184 kcal/mol

Physical Properties
Molecular Weight: 226.066 g/mol	logS: -5.80792	SlogP: 2.8454	Reactive groups: 0

Topological Properties
Globularity: 3.05415e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09894	Sterimol/B3: 4.69355
Sterimol/B4: 4.69417	Sterimol/L: 11.7204

Surface and Volume Properties
Accessible surface: 398.27	Positive charged surface: 127.402	Negative charged surface: 265.332	Volume: 187.5
Hydrophobic surface: 344.854	Hydrophilic surface: 53.416

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.