MMsINC Database Search


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

MMsINC code: MMs02197480

Type: Neutral
Formula: C₁₆H₁₄N₂O

SMILES:

o1c(cnc1-c1ccncc1)-c1ccc(cc1C)C

InChI:

InChI=1/C16H14N2O/c1-11-3-4-14(12(2)9-11)15-10-18-16(19-15)13-5-7-17-8-6-13/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3076 kcal/mol

Physical Properties
Molecular Weight: 250.301 g/mol	logS: -4.96995	SlogP: 4.02044	Reactive groups: 0

Topological Properties
Globularity: 0.0425991	Sterimol/B1: 2.5994	Sterimol/B2: 3.64585	Sterimol/B3: 3.7018
Sterimol/B4: 4.59699	Sterimol/L: 15.8992

Surface and Volume Properties
Accessible surface: 494.263	Positive charged surface: 333.485	Negative charged surface: 160.777	Volume: 254.625
Hydrophobic surface: 453.727	Hydrophilic surface: 40.536

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.