MMsINC Database Search


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MMsINC code: MMs01442117

Type: Neutral
Formula: C₁₈H₁₂N₂O

SMILES:

O=C(Nc1cc(ccc1)C#N)c1cc2c(cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4603 kcal/mol

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

Topological Properties
Globularity: 0.0148607	Sterimol/B1: 2.71997	Sterimol/B2: 2.96599	Sterimol/B3: 4.1898
Sterimol/B4: 5.23264	Sterimol/L: 16.5015

Surface and Volume Properties
Accessible surface: 517.446	Positive charged surface: 255.532	Negative charged surface: 251.1	Volume: 266.875
Hydrophobic surface: 400.07	Hydrophilic surface: 117.376

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.