MMsINC Database Search


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

MMsINC code: MMs02629319

Type: Neutral
Formula: C₁₅H₁₂N₂O₂

SMILES:

O1N=C(\C(=C/c2n(ccc2)C)\C1=O)c1ccccc1

InChI:

InChI=1/C15H12N2O2/c1-17-9-5-8-12(17)10-13-14(16-19-15(13)18)11-6-3-2-4-7-11/h2-10H,1H3/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.855 kcal/mol

Physical Properties
Molecular Weight: 252.273 g/mol	logS: -3.54716	SlogP: 2.7288	Reactive groups: 0

Topological Properties
Globularity: 0.328218	Sterimol/B1: 2.41296	Sterimol/B2: 4.54353	Sterimol/B3: 4.5894
Sterimol/B4: 5.56979	Sterimol/L: 11.8549

Surface and Volume Properties
Accessible surface: 420.036	Positive charged surface: 240.416	Negative charged surface: 179.62	Volume: 238.875
Hydrophobic surface: 325.427	Hydrophilic surface: 94.609

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.