MMsINC Database Search


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

MMsINC code: MMs00802932

Type: Ionized
Formula: C₁₇H₁₂NO₂-

SMILES:

O=C([O-])c1ccc(cc1)\C=C(/C#N)\c1cc(ccc1)C

InChI:

InChI=1/C17H13NO2/c1-12-3-2-4-15(9-12)16(11-18)10-13-5-7-14(8-6-13)17(19)20/h2-10H,1H3,(H,19,20)/p-1/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0595 kcal/mol

Physical Properties
Molecular Weight: 262.288 g/mol	logS: -4.72289	SlogP: 2.4227	Reactive groups: 0

Topological Properties
Globularity: 0.315604	Sterimol/B1: 2.40707	Sterimol/B2: 2.65393	Sterimol/B3: 5.52518
Sterimol/B4: 8.65691	Sterimol/L: 11.3976

Surface and Volume Properties
Accessible surface: 496.799	Positive charged surface: 254.04	Negative charged surface: 242.759	Volume: 262.125
Hydrophobic surface: 333.49	Hydrophilic surface: 163.309

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00802931
CHEMBRIDGE-ZINC04850625