MMsINC Database Search


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

MMsINC code: MMs00504985

Type: Neutral
Formula: C₁₂H₁₀N₂O

SMILES:

o1cccc1-c1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C12H10N2O/c1-8-4-5-9-10(7-8)14-12(13-9)11-3-2-6-15-11/h2-7H,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.0187 kcal/mol

Physical Properties
Molecular Weight: 198.225 g/mol	logS: -4.53161	SlogP: 3.13132	Reactive groups: 0

Topological Properties
Globularity: 0.00520494	Sterimol/B1: 2.1043	Sterimol/B2: 2.51232	Sterimol/B3: 2.72139
Sterimol/B4: 5.25128	Sterimol/L: 14.0485

Surface and Volume Properties
Accessible surface: 417.8	Positive charged surface: 228.976	Negative charged surface: 188.824	Volume: 193
Hydrophobic surface: 365.56	Hydrophilic surface: 52.24

Pharmacophoric Properties
Hydrogen bond donors: 2	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.