MMsINC Database Search


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

MMsINC code: MMs00138658

Type: Neutral
Formula: C₁₆H₁₄N₂O

SMILES:

Oc1cc(Nc2cc(nc3c2cccc3)C)ccc1

InChI:

InChI=1/C16H14N2O/c1-11-9-16(14-7-2-3-8-15(14)17-11)18-12-5-4-6-13(19)10-12/h2-10,19H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6263 kcal/mol

Physical Properties
Molecular Weight: 250.301 g/mol	logS: -3.54518	SlogP: 3.99242	Reactive groups: 0

Topological Properties
Globularity: 0.0631996	Sterimol/B1: 2.03615	Sterimol/B2: 2.33022	Sterimol/B3: 4.25042
Sterimol/B4: 8.00349	Sterimol/L: 14.1918

Surface and Volume Properties
Accessible surface: 477.473	Positive charged surface: 280.564	Negative charged surface: 191.408	Volume: 247.25
Hydrophobic surface: 398.288	Hydrophilic surface: 79.185

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.