MMsINC Database Search


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MMsINC code: MMs00604355

Type: Neutral
Formula: C₁₅H₁₀Cl₃N₃

SMILES:

Clc1cc(Cl)cc(Cl)c1-n1ncc(-c2ccccc2)c1N

InChI:

InChI=1/C15H10Cl3N3/c16-10-6-12(17)14(13(18)7-10)21-15(19)11(8-20-21)9-4-2-1-3-5-9/h1-8H,19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1598 kcal/mol

Physical Properties
Molecular Weight: 338.625 g/mol	logS: -6.20018	SlogP: 5.0817	Reactive groups: 0

Topological Properties
Globularity: 0.0854109	Sterimol/B1: 2.81886	Sterimol/B2: 3.81614	Sterimol/B3: 4.37705
Sterimol/B4: 4.98647	Sterimol/L: 16.458

Surface and Volume Properties
Accessible surface: 522.118	Positive charged surface: 214.572	Negative charged surface: 307.546	Volume: 284.25
Hydrophobic surface: 476.444	Hydrophilic surface: 45.674

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.