MMsINC Database Search


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MMsINC code: MMs00799847

Type: Neutral
Formula: C₁₃H₉Cl₃N₂O₂

SMILES:

Clc1cc(Cl)cc(C(=O)Nc2ncc(Cl)cc2)c1OC

InChI:

InChI=1/C13H9Cl3N2O2/c1-20-12-9(4-8(15)5-10(12)16)13(19)18-11-3-2-7(14)6-17-11/h2-6H,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9069 kcal/mol

Physical Properties
Molecular Weight: 331.586 g/mol	logS: -4.66124	SlogP: 4.3027	Reactive groups: 0

Topological Properties
Globularity: 0.0160818	Sterimol/B1: 2.11785	Sterimol/B2: 2.50001	Sterimol/B3: 3.11047
Sterimol/B4: 8.53081	Sterimol/L: 15.6649

Surface and Volume Properties
Accessible surface: 522.67	Positive charged surface: 234.255	Negative charged surface: 288.415	Volume: 264.75
Hydrophobic surface: 473.028	Hydrophilic surface: 49.642

Pharmacophoric Properties
Hydrogen bond donors: 1	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.