MMsINC Database Search


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MMsINC code: MMs02134793

Type: Neutral
Formula: C₁₅H₁₀Cl₃N₃

SMILES:

Clc1cc(-n2ncc(-c3ccc(Cl)cc3)c2N)cc(Cl)c1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9011 kcal/mol

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

Topological Properties
Globularity: 0.0574432	Sterimol/B1: 2.63161	Sterimol/B2: 3.65495	Sterimol/B3: 4.28886
Sterimol/B4: 5.5999	Sterimol/L: 16.8525

Surface and Volume Properties
Accessible surface: 533.916	Positive charged surface: 192.758	Negative charged surface: 341.158	Volume: 285.125
Hydrophobic surface: 484.264	Hydrophilic surface: 49.652

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.