MMsINC Database Search


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

MMsINC code: MMs03917274

Type: Neutral
Formula: C₁₃H₁₂N₂O

SMILES:

O(C)c1ccccc1\C=N/c1ncccc1

InChI:

InChI=1/C13H12N2O/c1-16-12-7-3-2-6-11(12)10-15-13-8-4-5-9-14-13/h2-10H,1H3/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.624 kcal/mol

Physical Properties
Molecular Weight: 212.252 g/mol	logS: -2.41312	SlogP: 2.8408	Reactive groups: 0

Topological Properties
Globularity: 0.0946227	Sterimol/B1: 2.63552	Sterimol/B2: 3.35671	Sterimol/B3: 3.87109
Sterimol/B4: 5.45238	Sterimol/L: 12.8282

Surface and Volume Properties
Accessible surface: 421.89	Positive charged surface: 297.318	Negative charged surface: 124.572	Volume: 214.375
Hydrophobic surface: 372.219	Hydrophilic surface: 49.671

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.