MMsINC Database Search


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MMsINC code: MMs02178984

Type: Neutral
Formula: C₁₈H₁₂N₂O

SMILES:

O=C(Nc1c2c(ccc1)c(ccc2)C#N)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2723 kcal/mol

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

Topological Properties
Globularity: 0.0157618	Sterimol/B1: 2.5876	Sterimol/B2: 2.61537	Sterimol/B3: 4.27145
Sterimol/B4: 5.77315	Sterimol/L: 16.6035

Surface and Volume Properties
Accessible surface: 499.088	Positive charged surface: 242.16	Negative charged surface: 247.185	Volume: 268.625
Hydrophobic surface: 396.508	Hydrophilic surface: 102.58

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.