MMsINC Database Search


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

MMsINC code: MMs00074795

Type: Neutral
Formula: C₁₃H₁₀N₂O₂

SMILES:

O1C(Nc2ncccc2)c2c(cccc2)C1=O

InChI:

InChI=1/C13H10N2O2/c16-13-10-6-2-1-5-9(10)12(17-13)15-11-7-3-4-8-14-11/h1-8,12H,(H,14,15)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3275 kcal/mol

Physical Properties
Molecular Weight: 226.235 g/mol	logS: -2.41366	SlogP: 2.4582	Reactive groups: 0

Topological Properties
Globularity: 0.0750745	Sterimol/B1: 2.5016	Sterimol/B2: 3.03699	Sterimol/B3: 3.71891
Sterimol/B4: 6.67603	Sterimol/L: 14.0082

Surface and Volume Properties
Accessible surface: 436.907	Positive charged surface: 245.484	Negative charged surface: 191.423	Volume: 210.75
Hydrophobic surface: 324.789	Hydrophilic surface: 112.118

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.