MMsINC Database Search


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

MMsINC code: MMs03213040

Type: Neutral
Formula: C₁₄H₁₂N₂O

SMILES:

O(C)c1c2c([nH]c3c2cccc3)c(nc1)C=C

InChI:

InChI=1/C14H12N2O/c1-3-10-14-13(12(17-2)8-15-10)9-6-4-5-7-11(9)16-14/h3-8,16H,1H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4529 kcal/mol

Physical Properties
Molecular Weight: 224.263 g/mol	logS: -2.93641	SlogP: 3.3677	Reactive groups: 0

Topological Properties
Globularity: 0.0073504	Sterimol/B1: 2.37241	Sterimol/B2: 2.3767	Sterimol/B3: 2.40981
Sterimol/B4: 8.62467	Sterimol/L: 12.6025

Surface and Volume Properties
Accessible surface: 446.155	Positive charged surface: 279.355	Negative charged surface: 154.033	Volume: 222.5
Hydrophobic surface: 375.085	Hydrophilic surface: 71.07

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.