MMsINC Database Search


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

MMsINC code: MMs00097245

Type: Neutral
Formula: C₁₂H₈N₂O

SMILES:

O=C1c2c(Nc3ncccc13)cccc2

InChI:

InChI=1/C12H8N2O/c15-11-8-4-1-2-6-10(8)14-12-9(11)5-3-7-13-12/h1-7H,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7331 kcal/mol

Physical Properties
Molecular Weight: 196.209 g/mol	logS: -2.48563	SlogP: 2.3696	Reactive groups: 0

Topological Properties
Globularity: 0.00593523	Sterimol/B1: 2.10156	Sterimol/B2: 2.40913	Sterimol/B3: 3.63355
Sterimol/B4: 4.66171	Sterimol/L: 12.1424

Surface and Volume Properties
Accessible surface: 377.642	Positive charged surface: 223.231	Negative charged surface: 154.411	Volume: 183
Hydrophobic surface: 293.892	Hydrophilic surface: 83.75

Pharmacophoric Properties
Hydrogen bond donors: 1	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.