MMsINC Database Search


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

MMsINC code: MMs02129320

Type: Neutral
Formula: C₁₇H₁₃NO

SMILES:

O=C(Nc1ccccc1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C17H13NO/c19-17(18-14-9-2-1-3-10-14)16-12-6-8-13-7-4-5-11-15(13)16/h1-12H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.38 kcal/mol

Physical Properties
Molecular Weight: 247.297 g/mol	logS: -5.23275	SlogP: 4.0921	Reactive groups: 0

Topological Properties
Globularity: 0.0112115	Sterimol/B1: 2.50658	Sterimol/B2: 2.72503	Sterimol/B3: 4.19898
Sterimol/B4: 5.84136	Sterimol/L: 14.8215

Surface and Volume Properties
Accessible surface: 478.85	Positive charged surface: 251.704	Negative charged surface: 216.837	Volume: 248.875
Hydrophobic surface: 448.806	Hydrophilic surface: 30.044

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.