MMsINC Database Search


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

MMsINC code: MMs00619432

Type: Neutral
Formula: C₁₈H₁₂N₂O

SMILES:

O=C(Nc1cc(ccc1)C#N)c1c2c(ccc1)cccc2

InChI:

InChI=1/C18H12N2O/c19-12-13-5-3-8-15(11-13)20-18(21)17-10-4-7-14-6-1-2-9-16(14)17/h1-11H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6769 kcal/mol

Physical Properties
Molecular Weight: 272.307 g/mol	logS: -5.58368	SlogP: 3.96378	Reactive groups: 0

Topological Properties
Globularity: 0.0251495	Sterimol/B1: 2.48023	Sterimol/B2: 3.34449	Sterimol/B3: 3.65965
Sterimol/B4: 6.95071	Sterimol/L: 14.8336

Surface and Volume Properties
Accessible surface: 504.257	Positive charged surface: 251.477	Negative charged surface: 242.399	Volume: 266.125
Hydrophobic surface: 397.948	Hydrophilic surface: 106.309

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.