MMsINC Database Search


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MMsINC code: MMs02706146

Type: Neutral
Formula: C₁₃H₇Cl₃N₂O

SMILES:

Clc1cc(cc(Cl)c1N)-c1oc2c(n1)cc(Cl)cc2

InChI:

InChI=1/C13H7Cl3N2O/c14-7-1-2-11-10(5-7)18-13(19-11)6-3-8(15)12(17)9(16)4-6/h1-5H,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2706 kcal/mol

Physical Properties
Molecular Weight: 313.571 g/mol	logS: -6.6243	SlogP: 5.0372	Reactive groups: 0

Topological Properties
Globularity: 3.37739e-07	Sterimol/B1: 2.09739	Sterimol/B2: 2.10159	Sterimol/B3: 3.98418
Sterimol/B4: 5.52016	Sterimol/L: 15.6038

Surface and Volume Properties
Accessible surface: 489.651	Positive charged surface: 185.642	Negative charged surface: 304.009	Volume: 249.5
Hydrophobic surface: 406.053	Hydrophilic surface: 83.598

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.