MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03153186

Type: Neutral
Formula: C₁₆H₁₂Cl₂N₂O

SMILES:

Clc1ccc(NC(=O)c2n(c3c(c2)cc(Cl)cc3)C)cc1

InChI:

InChI=1/C16H12Cl2N2O/c1-20-14-7-4-12(18)8-10(14)9-15(20)16(21)19-13-5-2-11(17)3-6-13/h2-9H,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9127 kcal/mol

Physical Properties
Molecular Weight: 319.191 g/mol	logS: -5.16028	SlogP: 5.0966	Reactive groups: 0

Topological Properties
Globularity: 0.011102	Sterimol/B1: 2.02981	Sterimol/B2: 2.5421	Sterimol/B3: 2.82953
Sterimol/B4: 6.96444	Sterimol/L: 17.8992

Surface and Volume Properties
Accessible surface: 535.647	Positive charged surface: 234.938	Negative charged surface: 295.065	Volume: 280.375
Hydrophobic surface: 497.783	Hydrophilic surface: 37.864

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.