MMsINC Database Search


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MMsINC code: MMs01263109

Type: Neutral
Formula: C₁₈H₁₂N₂O

SMILES:

O=C(Nc1c2c(ccc1)cccc2)c1ccc(cc1)C#N

InChI:

InChI=1/C18H12N2O/c19-12-13-8-10-15(11-9-13)18(21)20-17-7-3-5-14-4-1-2-6-16(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)=90.7414 kcal/mol

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

Topological Properties
Globularity: 0.0106642	Sterimol/B1: 2.32463	Sterimol/B2: 2.79164	Sterimol/B3: 3.06966
Sterimol/B4: 6.94692	Sterimol/L: 16.6881

Surface and Volume Properties
Accessible surface: 509.274	Positive charged surface: 244.887	Negative charged surface: 253.317	Volume: 268.25
Hydrophobic surface: 400.522	Hydrophilic surface: 108.752

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

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Ions/Tautomers related molecules: no related molecules available.