MMsINC Database Search


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MMsINC code: MMs02711242

Type: Neutral
Formula: C₁₆H₁₂ClIN₂O

SMILES:

Ic1ccccc1C1=NCC(=O)N(c2c1cc(Cl)cc2)C

InChI:

InChI=1/C16H12ClIN2O/c1-20-14-7-6-10(17)8-12(14)16(19-9-15(20)21)11-4-2-3-5-13(11)18/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.997 kcal/mol

Physical Properties
Molecular Weight: 410.642 g/mol	logS: -5.52321	SlogP: 3.7584	Reactive groups: 0

Topological Properties
Globularity: 0.223609	Sterimol/B1: 3.62076	Sterimol/B2: 3.86292	Sterimol/B3: 5.17473
Sterimol/B4: 7.35276	Sterimol/L: 12.7368

Surface and Volume Properties
Accessible surface: 503.407	Positive charged surface: 239.098	Negative charged surface: 264.309	Volume: 292.75
Hydrophobic surface: 456.497	Hydrophilic surface: 46.91

Pharmacophoric Properties
Hydrogen bond donors: 0	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.