MMsINC Database Search


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

MMsINC code: MMs00273547

Type: Neutral
Formula: C₁₃H₁₂N₂O₂

SMILES:

O=C(Nc1c2c(ccc1)cccc2)C(=O)NC

InChI:

InChI=1/C13H12N2O2/c1-14-12(16)13(17)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,14,16)(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0493 kcal/mol

Physical Properties
Molecular Weight: 228.251 g/mol	logS: -3.63742	SlogP: 1.5243	Reactive groups: 0

Topological Properties
Globularity: 0.0162153	Sterimol/B1: 2.14533	Sterimol/B2: 2.68162	Sterimol/B3: 4.39292
Sterimol/B4: 5.61288	Sterimol/L: 14.3429

Surface and Volume Properties
Accessible surface: 446.944	Positive charged surface: 271.968	Negative charged surface: 164.157	Volume: 217.125
Hydrophobic surface: 347.878	Hydrophilic surface: 99.066

Pharmacophoric Properties
Hydrogen bond donors: 2	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.