MMsINC Database Search


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

MMsINC code: MMs00137563

Type: Neutral
Formula: C₁₂H₁₂N₂O

SMILES:

O=C1N(CC=C)C(=Nc2c1cccc2)C

InChI:

InChI=1/C12H12N2O/c1-3-8-14-9(2)13-11-7-5-4-6-10(11)12(14)15/h3-7H,1,8H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6387 kcal/mol

Physical Properties
Molecular Weight: 200.241 g/mol	logS: -2.58905	SlogP: 2.3783	Reactive groups: 0

Topological Properties
Globularity: 0.0624103	Sterimol/B1: 2.44206	Sterimol/B2: 2.71276	Sterimol/B3: 3.28767
Sterimol/B4: 6.50183	Sterimol/L: 12.3022

Surface and Volume Properties
Accessible surface: 402.249	Positive charged surface: 235.099	Negative charged surface: 167.149	Volume: 202.75
Hydrophobic surface: 305.815	Hydrophilic surface: 96.434

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.