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MMsINC code: MMs00537037

Type: Tautomer
Formula: C₁₇H₁₆N₂O₃

SMILES:

O=C(\C=C(/O)\C(=O)Nc1ncccc1)c1ccc(cc1C)C

InChI:

InChI=1/C17H16N2O3/c1-11-6-7-13(12(2)9-11)14(20)10-15(21)17(22)19-16-5-3-4-8-18-16/h3-10,21H,1-2H3,(H,18,19,22)/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9619 kcal/mol

Physical Properties
Molecular Weight: 296.326 g/mol	logS: -3.86708	SlogP: 2.96174	Reactive groups: 1

Topological Properties
Globularity: 0.00412494	Sterimol/B1: 2.41315	Sterimol/B2: 2.51314	Sterimol/B3: 2.69361
Sterimol/B4: 6.27124	Sterimol/L: 18.1806

Surface and Volume Properties
Accessible surface: 550.868	Positive charged surface: 340.529	Negative charged surface: 210.338	Volume: 285.625
Hydrophobic surface: 441.379	Hydrophilic surface: 109.489

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Parent related molecule:

MMs00537034
CHEMBLOCK-ZINC03138385