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MMsINC code: MMs01506500

Type: Neutral
Formula: C₁₄H₁₂N₂O₂

SMILES:

O(C(=O)c1n(ccc1)C)Cc1ccc(cc1)C#N

InChI:

InChI=1/C14H12N2O2/c1-16-8-2-3-13(16)14(17)18-10-12-6-4-11(9-15)5-7-12/h2-8H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.409 kcal/mol

Physical Properties
Molecular Weight: 240.262 g/mol	logS: -2.37559	SlogP: 2.87938	Reactive groups: 0

Topological Properties
Globularity: 0.0778865	Sterimol/B1: 2.41851	Sterimol/B2: 3.62804	Sterimol/B3: 3.63175
Sterimol/B4: 6.05191	Sterimol/L: 16.0095

Surface and Volume Properties
Accessible surface: 483.934	Positive charged surface: 279.409	Negative charged surface: 204.525	Volume: 235.25
Hydrophobic surface: 336.365	Hydrophilic surface: 147.569

Pharmacophoric Properties
Hydrogen bond donors: 0	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.