MMsINC Database Search


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MMsINC code: MMs03912381

Type: Neutral
Formula: C₁₂H₈Cl₃N₃O

SMILES:

Clc1c(NC(=O)Nc2cccnc2Cl)cccc1Cl

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2998 kcal/mol

Physical Properties
Molecular Weight: 316.575 g/mol	logS: -4.50804	SlogP: 4.6858	Reactive groups: 0

Topological Properties
Globularity: 0.0370501	Sterimol/B1: 2.4717	Sterimol/B2: 2.7457	Sterimol/B3: 3.89007
Sterimol/B4: 6.19729	Sterimol/L: 15.4748

Surface and Volume Properties
Accessible surface: 491.867	Positive charged surface: 202.127	Negative charged surface: 289.74	Volume: 250.625
Hydrophobic surface: 426.177	Hydrophilic surface: 65.69

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.