MMsINC Database Search


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

MMsINC code: MMs02210671

Type: Neutral
Formula: C₁₂H₁₂N₂O

SMILES:

O\N=C(/C=C/c1c2c([nH]c1)cccc2)\C

InChI:

InChI=1/C12H12N2O/c1-9(14-15)6-7-10-8-13-12-5-3-2-4-11(10)12/h2-8,13,15H,1H3/b7-6+,14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.872 kcal/mol

Physical Properties
Molecular Weight: 200.241 g/mol	logS: -2.30809	SlogP: 3.0312	Reactive groups: 0

Topological Properties
Globularity: 0.00512736	Sterimol/B1: 2.10832	Sterimol/B2: 2.51299	Sterimol/B3: 3.53236
Sterimol/B4: 5.03438	Sterimol/L: 13.8103

Surface and Volume Properties
Accessible surface: 427.663	Positive charged surface: 233.293	Negative charged surface: 188.503	Volume: 203.25
Hydrophobic surface: 305.141	Hydrophilic surface: 122.522

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.