MMsINC Database Search


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

MMsINC code: MMs02548312

Type: Neutral
Formula: C₁₅H₁₃NO

SMILES:

O(Cc1ccccc1CC#N)c1ccccc1

InChI:

InChI=1/C15H13NO/c16-11-10-13-6-4-5-7-14(13)12-17-15-8-2-1-3-9-15/h1-9H,10,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5767 kcal/mol

Physical Properties
Molecular Weight: 223.275 g/mol	logS: -3.61556	SlogP: 3.59805	Reactive groups: 0

Topological Properties
Globularity: 0.0285189	Sterimol/B1: 2.52342	Sterimol/B2: 3.97268	Sterimol/B3: 4.77283
Sterimol/B4: 5.02166	Sterimol/L: 13.8997

Surface and Volume Properties
Accessible surface: 462.985	Positive charged surface: 245.1	Negative charged surface: 217.885	Volume: 232.125
Hydrophobic surface: 386.149	Hydrophilic surface: 76.836

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.