MMsINC Database Search


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MMsINC code: MMs00284953

Type: Tautomer
Formula: C₁₃H₁₇N₃O₄

SMILES:

Oc1ccccc1\C=N\NC(=O)\C=C(\O)/NCCOC

InChI:

InChI=1/C13H17N3O4/c1-20-7-6-14-12(18)8-13(19)16-15-9-10-4-2-3-5-11(10)17/h2-5,8-9,14,17-18H,6-7H2,1H3,(H,16,19)/b12-8+,15-9+


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2181 kcal/mol

Physical Properties
Molecular Weight: 279.296 g/mol	logS: -1.55374	SlogP: 0.4777	Reactive groups: 0

Topological Properties
Globularity: 0.011712	Sterimol/B1: 1.969	Sterimol/B2: 2.30702	Sterimol/B3: 3.28265
Sterimol/B4: 8.51029	Sterimol/L: 16.1186

Surface and Volume Properties
Accessible surface: 552.824	Positive charged surface: 409.605	Negative charged surface: 143.219	Volume: 261.875
Hydrophobic surface: 390.712	Hydrophilic surface: 162.112

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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:

MMs00284950
ASINEX-ZINC03062016