MMsINC Database Search


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

MMsINC code: MMs03231687

Type: Neutral
Formula: C₁₂H₁₂N₂O

SMILES:

O=C1N=CN(c2c1cccc2)C=C(C)C

InChI:

InChI=1/C12H12N2O/c1-9(2)7-14-8-13-12(15)10-5-3-4-6-11(10)14/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4512 kcal/mol

Physical Properties
Molecular Weight: 200.241 g/mol	logS: -2.27862	SlogP: 2.5988	Reactive groups: 0

Topological Properties
Globularity: 0.0406643	Sterimol/B1: 2.28817	Sterimol/B2: 3.41954	Sterimol/B3: 3.76937
Sterimol/B4: 5.49535	Sterimol/L: 12.2083

Surface and Volume Properties
Accessible surface: 394.161	Positive charged surface: 223.782	Negative charged surface: 170.379	Volume: 197.25
Hydrophobic surface: 308.696	Hydrophilic surface: 85.465

Pharmacophoric Properties
Hydrogen bond donors: 0	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.