MMsINC Database Search


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MMsINC code: MMs00603931

Type: Neutral
Formula: C₉H₅Cl₃N₄

SMILES:

Clc1ccc(Nc2nc(Cl)nc(Cl)n2)cc1

InChI:

InChI=1/C9H5Cl3N4/c10-5-1-3-6(4-2-5)13-9-15-7(11)14-8(12)16-9/h1-4H,(H,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-14.3032 kcal/mol

Physical Properties
Molecular Weight: 275.526 g/mol	logS: -6.07861	SlogP: 3.5754	Reactive groups: 0

Topological Properties
Globularity: 0.0396203	Sterimol/B1: 2.50699	Sterimol/B2: 2.87868	Sterimol/B3: 3.04497
Sterimol/B4: 6.44398	Sterimol/L: 14.3684

Surface and Volume Properties
Accessible surface: 449.421	Positive charged surface: 138.369	Negative charged surface: 311.052	Volume: 210.75
Hydrophobic surface: 361.194	Hydrophilic surface: 88.227

Pharmacophoric Properties
Hydrogen bond donors: 1	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.