MMsINC Database Search


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

MMsINC code: MMs02115980

Type: Neutral
Formula: C₁₆H₁₃NO₂

SMILES:

O=C1c2c(cccc2)C(c2c1cccc2)\C=N/OC

InChI:

InChI=1/C16H13NO2/c1-19-17-10-15-11-6-2-4-8-13(11)16(18)14-9-5-3-7-12(14)15/h2-10,15H,1H3/b17-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4818 kcal/mol

Physical Properties
Molecular Weight: 251.285 g/mol	logS: -3.74978	SlogP: 2.9951	Reactive groups: 0

Topological Properties
Globularity: 0.0745583	Sterimol/B1: 2.54017	Sterimol/B2: 4.216	Sterimol/B3: 4.36119
Sterimol/B4: 7.99265	Sterimol/L: 12.123

Surface and Volume Properties
Accessible surface: 469.566	Positive charged surface: 292.414	Negative charged surface: 177.152	Volume: 243.625
Hydrophobic surface: 412.051	Hydrophilic surface: 57.515

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.