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PUBCHEM-ZINC05383002

 MMsINC code: MMs03253390
Type: Neutral
Formula: C11H13N3O3
SMILES:   O=C(\C=C(\O)/Nc1nc(NC(=O)C)ccc1)C
InChI:   InChI=1/C11H13N3O3/c1-7(15)6-11(17)14-10-5-3-4-9(13-10)12-8(2)16/h3-6,17H,1-2H3,(H2,12,13,14,16)/b11-6+

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Potential Energy
Epot(MMFF94)=36.4995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.243 g/mol  logS: -1.32974  SlogP: 1.4403  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0643932  Sterimol/B1: 2.54513  Sterimol/B2: 2.55781  Sterimol/B3: 4.04704
  Sterimol/B4: 7.05632  Sterimol/L: 13.9499 
 
 Surface and Volume Properties
  Accessible surface: 463.555  Positive charged surface: 287.974  Negative charged surface: 175.58  Volume: 217.5
  Hydrophobic surface: 306.625  Hydrophilic surface: 156.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03253392
PUBCHEM-ZINC05383002


MMs03253393
PUBCHEM-ZINC05383002


MMs03253391
PUBCHEM-ZINC05383002


MMs03253394
PUBCHEM-ZINC05383002