MMsINC Database Search


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MMsINC code: MMs00792951

Type: Neutral
Formula: C₁₆H₁₃Cl₃N₂O₂

SMILES:

Clc1cccc(NC(=O)CNC(=O)c2ccc(Cl)cc2Cl)c1C

InChI:

InChI=1/C16H13Cl3N2O2/c1-9-12(18)3-2-4-14(9)21-15(22)8-20-16(23)11-6-5-10(17)7-13(11)19/h2-7H,8H2,1H3,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4142 kcal/mol

Physical Properties
Molecular Weight: 371.651 g/mol	logS: -5.89078	SlogP: 4.32372	Reactive groups: 0

Topological Properties
Globularity: 0.0179525	Sterimol/B1: 2.5289	Sterimol/B2: 2.91182	Sterimol/B3: 3.508
Sterimol/B4: 6.65778	Sterimol/L: 18.8445

Surface and Volume Properties
Accessible surface: 587.96	Positive charged surface: 245.08	Negative charged surface: 342.881	Volume: 309.125
Hydrophobic surface: 514.602	Hydrophilic surface: 73.358

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.