MMsINC Database Search


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

MMsINC code: MMs03233631

Type: Neutral
Formula: C₁₇H₁₃NO

SMILES:

O=C1NC(=CC(=C1)c1ccccc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8763 kcal/mol

Physical Properties
Molecular Weight: 247.297 g/mol	logS: -4.53453	SlogP: 3.2409	Reactive groups: 0

Topological Properties
Globularity: 0.0495193	Sterimol/B1: 3.30643	Sterimol/B2: 3.4305	Sterimol/B3: 3.49259
Sterimol/B4: 6.96443	Sterimol/L: 14.6814

Surface and Volume Properties
Accessible surface: 483.896	Positive charged surface: 247.861	Negative charged surface: 236.035	Volume: 246.875
Hydrophobic surface: 417.643	Hydrophilic surface: 66.253

Pharmacophoric Properties
Hydrogen bond donors: 1	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.