MMsINC Database Search


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MMsINC code: MMs00053250

Type: Neutral
Formula: C₁₅H₉Cl₃N₂O₂

SMILES:

Clc1cc(Cl)ccc1CN1C(=O)c2c(cc(nc2Cl)C)C1=O

InChI:

InChI=1/C15H9Cl3N2O2/c1-7-4-10-12(13(18)19-7)15(22)20(14(10)21)6-8-2-3-9(16)5-11(8)17/h2-5H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4573 kcal/mol

Physical Properties
Molecular Weight: 355.608 g/mol	logS: -5.27201	SlogP: 4.41282	Reactive groups: 0

Topological Properties
Globularity: 0.115491	Sterimol/B1: 3.12731	Sterimol/B2: 3.8546	Sterimol/B3: 4.75703
Sterimol/B4: 6.45648	Sterimol/L: 15.1691

Surface and Volume Properties
Accessible surface: 529.178	Positive charged surface: 216.125	Negative charged surface: 313.053	Volume: 282.625
Hydrophobic surface: 447.494	Hydrophilic surface: 81.684

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.