MMsINC Database Search


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

MMsINC code: MMs02210672

Type: Neutral
Formula: C₁₃H₁₄N₂O

SMILES:

O\N=C(/C=C/c1c2c(n(c1)C)cccc2)\C

InChI:

InChI=1/C13H14N2O/c1-10(14-16)7-8-11-9-15(2)13-6-4-3-5-12(11)13/h3-9,16H,1-2H3/b8-7+,14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5622 kcal/mol

Physical Properties
Molecular Weight: 214.268 g/mol	logS: -2.2021	SlogP: 3.4008	Reactive groups: 0

Topological Properties
Globularity: 0.00942318	Sterimol/B1: 2.10856	Sterimol/B2: 2.51297	Sterimol/B3: 4.00639
Sterimol/B4: 6.05301	Sterimol/L: 13.5743

Surface and Volume Properties
Accessible surface: 456.716	Positive charged surface: 273.1	Negative charged surface: 177.75	Volume: 223.5
Hydrophobic surface: 365.713	Hydrophilic surface: 91.003

Pharmacophoric Properties
Hydrogen bond donors: 1	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.