MMsINC Database Search


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MMsINC code: MMs02134290

Type: Neutral
Formula: C₁₄H₉Cl₃N₄

SMILES:

Clc1cccc(Cl)c1Cn1nnnc1-c1ccc(Cl)cc1

InChI:

InChI=1/C14H9Cl3N4/c15-10-6-4-9(5-7-10)14-18-19-20-21(14)8-11-12(16)2-1-3-13(11)17/h1-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9002 kcal/mol

Physical Properties
Molecular Weight: 339.613 g/mol	logS: -5.8859	SlogP: 4.615	Reactive groups: 0

Topological Properties
Globularity: 0.0931828	Sterimol/B1: 3.93951	Sterimol/B2: 4.36494	Sterimol/B3: 4.84972
Sterimol/B4: 5.11004	Sterimol/L: 15.4907

Surface and Volume Properties
Accessible surface: 514.474	Positive charged surface: 151.969	Negative charged surface: 329.044	Volume: 277.375
Hydrophobic surface: 480.107	Hydrophilic surface: 34.367

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.