MMsINC Database Search


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

MMsINC code: MMs00383758

Type: Neutral
Formula: C₁₅H₁₄N₂O

SMILES:

OCCNc1c2c(nc3c1cccc3)cccc2

InChI:

InChI=1/C15H14N2O/c18-10-9-16-15-11-5-1-3-7-13(11)17-14-8-4-2-6-12(14)15/h1-8,18H,9-10H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.18 kcal/mol

Physical Properties
Molecular Weight: 238.29 g/mol	logS: -3.41402	SlogP: 2.7922	Reactive groups: 0

Topological Properties
Globularity: 0.0474474	Sterimol/B1: 2.35584	Sterimol/B2: 3.02965	Sterimol/B3: 3.43044
Sterimol/B4: 7.92367	Sterimol/L: 12.2202

Surface and Volume Properties
Accessible surface: 449.308	Positive charged surface: 288.177	Negative charged surface: 153.731	Volume: 237.125
Hydrophobic surface: 356.55	Hydrophilic surface: 92.758

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.