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MMsINC code: MMs03402210

Type: Tautomer
Formula: C₁₆H₁₈N₂O₃

SMILES:

OC(=O)C(\N=C(/CC(=O)C)\C)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H18N2O3/c1-10(7-11(2)19)18-15(16(20)21)8-12-9-17-14-6-4-3-5-13(12)14/h3-6,9,15,17H,7-8H2,1-2H3,(H,20,21)/b18-10-/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0651 kcal/mol

Physical Properties
Molecular Weight: 286.331 g/mol	logS: -2.35976	SlogP: 2.60357	Reactive groups: 1

Topological Properties
Globularity: 0.267125	Sterimol/B1: 2.83974	Sterimol/B2: 2.97206	Sterimol/B3: 5.38141
Sterimol/B4: 6.84183	Sterimol/L: 13.087

Surface and Volume Properties
Accessible surface: 516.227	Positive charged surface: 312.841	Negative charged surface: 200.54	Volume: 279.375
Hydrophobic surface: 356.893	Hydrophilic surface: 159.334

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs03402209
PUBCHEM-ZINC05824886