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MMsINC code: MMs01667708

Type: Neutral
Formula: C₁₉H₁₂N₂O₂

SMILES:

OC(=O)c1cc(nc2c1cccc2)\C=C\c1ccc(cc1)C#N

InChI:

InChI=1/C19H12N2O2/c20-12-14-7-5-13(6-8-14)9-10-15-11-17(19(22)23)16-3-1-2-4-18(16)21-15/h1-11H,(H,22,23)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6992 kcal/mol

Physical Properties
Molecular Weight: 300.317 g/mol	logS: -4.69395	SlogP: 3.97508	Reactive groups: 0

Topological Properties
Globularity: 5.30989e-05	Sterimol/B1: 2.10274	Sterimol/B2: 2.11103	Sterimol/B3: 3.5599
Sterimol/B4: 7.37095	Sterimol/L: 18.049

Surface and Volume Properties
Accessible surface: 549.027	Positive charged surface: 273.357	Negative charged surface: 270.135	Volume: 288
Hydrophobic surface: 363.237	Hydrophilic surface: 185.79

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01667709
ENAMINE-ZINC06530291