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MMsINC code: MMs02094642

Type: Tautomer
Formula: C₁₅H₁₀Cl₃N₃

SMILES:

Clc1cc2n(CC=C)c(nc2cc1Cl)-c1cccnc1Cl

InChI:

InChI=1/C15H10Cl3N3/c1-2-6-21-13-8-11(17)10(16)7-12(13)20-15(21)9-4-3-5-19-14(9)18/h2-5,7-8H,1,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5097 kcal/mol

Physical Properties
Molecular Weight: 338.625 g/mol	logS: -6.13647	SlogP: 5.5109	Reactive groups: 0

Topological Properties
Globularity: 0.100106	Sterimol/B1: 2.097	Sterimol/B2: 3.23979	Sterimol/B3: 4.4615
Sterimol/B4: 7.09665	Sterimol/L: 14.8655

Surface and Volume Properties
Accessible surface: 513.202	Positive charged surface: 212.329	Negative charged surface: 300.873	Volume: 284
Hydrophobic surface: 431.996	Hydrophilic surface: 81.206

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs02094641
KEYORGANICS-ZINC01383367