MMsINC Database Search


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

MMsINC code: MMs00255582

Type: Neutral
Formula: C₁₅H₁₁NO₂

SMILES:

O=C1c2c(N(Cc3ccccc3)C1=O)cccc2

InChI:

InChI=1/C15H11NO2/c17-14-12-8-4-5-9-13(12)16(15(14)18)10-11-6-2-1-3-7-11/h1-9H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.939 kcal/mol

Physical Properties
Molecular Weight: 237.258 g/mol	logS: -3.70263	SlogP: 2.6825	Reactive groups: 0

Topological Properties
Globularity: 0.129239	Sterimol/B1: 2.132	Sterimol/B2: 3.42976	Sterimol/B3: 4.73773
Sterimol/B4: 5.82518	Sterimol/L: 12.2246

Surface and Volume Properties
Accessible surface: 436.428	Positive charged surface: 224.359	Negative charged surface: 212.069	Volume: 230.625
Hydrophobic surface: 340.703	Hydrophilic surface: 95.725

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.