MMsINC Database Search


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

MMsINC code: MMs00846694

Type: Neutral
Formula: C₁₅H₁₁NO₂

SMILES:

O=C1N(C(=O)c2c1cccc2)c1ccc(cc1)C

InChI:

InChI=1/C15H11NO2/c1-10-6-8-11(9-7-10)16-14(17)12-4-2-3-5-13(12)15(16)18/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5574 kcal/mol

Physical Properties
Molecular Weight: 237.258 g/mol	logS: -4.23251	SlogP: 2.79562	Reactive groups: 0

Topological Properties
Globularity: 0.00410178	Sterimol/B1: 2.10232	Sterimol/B2: 2.51216	Sterimol/B3: 3.99715
Sterimol/B4: 3.99727	Sterimol/L: 14.6468

Surface and Volume Properties
Accessible surface: 445.852	Positive charged surface: 231.302	Negative charged surface: 214.551	Volume: 227.125
Hydrophobic surface: 376.306	Hydrophilic surface: 69.546

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.