MMsINC Database Search


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

MMsINC code: MMs03495873

Type: Neutral
Formula: C₁₁H₁₄N₂O

SMILES:

Oc1cc2c([nH]cc2C(CN)C)cc1

InChI:

InChI=1/C11H14N2O/c1-7(5-12)10-6-13-11-3-2-8(14)4-9(10)11/h2-4,6-7,13-14H,5,12H2,1H3/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7864 kcal/mol

Physical Properties
Molecular Weight: 190.246 g/mol	logS: -1.24099	SlogP: 1.9357	Reactive groups: 0

Topological Properties
Globularity: 0.108999	Sterimol/B1: 2.36613	Sterimol/B2: 4.30816	Sterimol/B3: 4.44677
Sterimol/B4: 4.85225	Sterimol/L: 11.9675

Surface and Volume Properties
Accessible surface: 403.861	Positive charged surface: 267.011	Negative charged surface: 132.367	Volume: 193.625
Hydrophobic surface: 232.145	Hydrophilic surface: 171.716

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03495874
PUBCHEM-ZINC06020729