MMsINC Database Search


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MMsINC code: MMs02097724

Type: Neutral
Formula: C₁₃H₉Cl₃N₂O₂

SMILES:

Clc1cc(Cl)cc(Cl)c1C(Oc1nc(cc(n1)C)C)=O

InChI:

InChI=1/C13H9Cl3N2O2/c1-6-3-7(2)18-13(17-6)20-12(19)11-9(15)4-8(14)5-10(11)16/h3-5H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9254 kcal/mol

Physical Properties
Molecular Weight: 331.586 g/mol	logS: -5.83319	SlogP: 4.27284	Reactive groups: 0

Topological Properties
Globularity: 0.0825559	Sterimol/B1: 2.09311	Sterimol/B2: 4.75806	Sterimol/B3: 4.7619
Sterimol/B4: 7.25726	Sterimol/L: 15.6745

Surface and Volume Properties
Accessible surface: 530.031	Positive charged surface: 209.762	Negative charged surface: 320.269	Volume: 267.25
Hydrophobic surface: 480.694	Hydrophilic surface: 49.337

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.