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MMsINC code: MMs00537038

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)=95.6154 kcal/mol

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

Topological Properties
Globularity: 0.0683396	Sterimol/B1: 3.29913	Sterimol/B2: 3.55193	Sterimol/B3: 4.11678
Sterimol/B4: 6.41855	Sterimol/L: 15.9956

Surface and Volume Properties
Accessible surface: 552.777	Positive charged surface: 337.739	Negative charged surface: 215.039	Volume: 284.125
Hydrophobic surface: 445.46	Hydrophilic surface: 107.317

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