MMsINC Database Search


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MMsINC code: MMs02595193

Type: Neutral
Formula: C₁₂H₈Cl₃N₃O

SMILES:

Clc1cnccc1NC(=O)Nc1cc(Cl)c(Cl)cc1

InChI:

InChI=1/C12H8Cl3N3O/c13-8-2-1-7(5-9(8)14)17-12(19)18-11-3-4-16-6-10(11)15/h1-6H,(H2,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6989 kcal/mol

Physical Properties
Molecular Weight: 316.575 g/mol	logS: -4.19678	SlogP: 4.6858	Reactive groups: 0

Topological Properties
Globularity: 0.0418415	Sterimol/B1: 2.40116	Sterimol/B2: 3.44531	Sterimol/B3: 4.16519
Sterimol/B4: 5.08922	Sterimol/L: 15.5939

Surface and Volume Properties
Accessible surface: 496.048	Positive charged surface: 220.603	Negative charged surface: 275.446	Volume: 250.125
Hydrophobic surface: 428.786	Hydrophilic surface: 67.262

Pharmacophoric Properties
Hydrogen bond donors: 2	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.