MMsINC Database Search


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MMsINC code: MMs00074712

Type: Neutral
Formula: C₁₉H₁₄N₂O₂

SMILES:

O(C)c1ccc(cc1)C=1C=C(NC(=O)C=1C#N)c1ccccc1

InChI:

InChI=1/C19H14N2O2/c1-23-15-9-7-13(8-10-15)16-11-18(14-5-3-2-4-6-14)21-19(22)17(16)12-20/h2-11H,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2225 kcal/mol

Physical Properties
Molecular Weight: 302.333 g/mol	logS: -4.97187	SlogP: 3.14328	Reactive groups: 0

Topological Properties
Globularity: 0.0409705	Sterimol/B1: 2.71681	Sterimol/B2: 3.30981	Sterimol/B3: 4.09892
Sterimol/B4: 7.76692	Sterimol/L: 16.6154

Surface and Volume Properties
Accessible surface: 550.56	Positive charged surface: 310.581	Negative charged surface: 239.979	Volume: 293.75
Hydrophobic surface: 418.954	Hydrophilic surface: 131.606

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.