MMsINC Database Search


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MMsINC code: MMs01222909

Type: Neutral
Formula: C₁₆H₁₄N₂O₂

SMILES:

O(CC(=O)Nc1cc(ccc1)C#N)c1ccc(cc1)C

InChI:

InChI=1/C16H14N2O2/c1-12-5-7-15(8-6-12)20-11-16(19)18-14-4-2-3-13(9-14)10-17/h2-9H,11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.222 kcal/mol

Physical Properties
Molecular Weight: 266.3 g/mol	logS: -4.25654	SlogP: 2.8842	Reactive groups: 0

Topological Properties
Globularity: 0.0139563	Sterimol/B1: 2.64692	Sterimol/B2: 2.81612	Sterimol/B3: 3.91651
Sterimol/B4: 5.52969	Sterimol/L: 17.351

Surface and Volume Properties
Accessible surface: 540.164	Positive charged surface: 305.529	Negative charged surface: 234.635	Volume: 262.875
Hydrophobic surface: 405.25	Hydrophilic surface: 134.914

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.