MMsINC Database Search


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

MMsINC code: MMs02285966

Type: Neutral
Formula: C₁₂H₁₂N₂O

SMILES:

O=C1N=C(N(C=C1)Cc1ccccc1)C

InChI:

InChI=1/C12H12N2O/c1-10-13-12(15)7-8-14(10)9-11-5-3-2-4-6-11/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6326 kcal/mol

Physical Properties
Molecular Weight: 200.241 g/mol	logS: -2.33587	SlogP: 2.2273	Reactive groups: 0

Topological Properties
Globularity: 0.157519	Sterimol/B1: 2.15891	Sterimol/B2: 3.62005	Sterimol/B3: 3.6637
Sterimol/B4: 6.49037	Sterimol/L: 11.9854

Surface and Volume Properties
Accessible surface: 399.022	Positive charged surface: 214	Negative charged surface: 185.023	Volume: 199.125
Hydrophobic surface: 311.819	Hydrophilic surface: 87.203

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.