MMsINC Database Search


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

MMsINC code: MMs00077859

Type: Neutral
Formula: C₁₄H₁₂N₂O₂

SMILES:

o1c2c(nc1-c1cc(N)cc(C)c1O)cccc2

InChI:

InChI=1/C14H12N2O2/c1-8-6-9(15)7-10(13(8)17)14-16-11-4-2-3-5-12(11)18-14/h2-7,17H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8473 kcal/mol

Physical Properties
Molecular Weight: 240.262 g/mol	logS: -4.21995	SlogP: 3.09102	Reactive groups: 0

Topological Properties
Globularity: 0.0061451	Sterimol/B1: 2.07279	Sterimol/B2: 2.26225	Sterimol/B3: 2.50467
Sterimol/B4: 7.03093	Sterimol/L: 13.7942

Surface and Volume Properties
Accessible surface: 461.029	Positive charged surface: 290.48	Negative charged surface: 170.548	Volume: 227.875
Hydrophobic surface: 332.552	Hydrophilic surface: 128.477

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.