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PUBCHEM-ZINC05680188

 MMsINC code: MMs03345604
Type: Neutral
Formula: C12H13N3O4
SMILES:   OC(=O)CC\C(=N\NC(=O)C(=O)N)\c1ccccc1
InChI:   InChI=1/C12H13N3O4/c13-11(18)12(19)15-14-9(6-7-10(16)17)8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,13,18)(H,15,19)(H,16,17)/b14-9+

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Potential Energy
Epot(MMFF94)=70.2402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.253 g/mol  logS: -2.10729  SlogP: -0.143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407214  Sterimol/B1: 2.80307  Sterimol/B2: 2.8254  Sterimol/B3: 3.37629
  Sterimol/B4: 8.09432  Sterimol/L: 14.4818 
 
 Surface and Volume Properties
  Accessible surface: 485.072  Positive charged surface: 269.849  Negative charged surface: 215.223  Volume: 234.25
  Hydrophobic surface: 223.911  Hydrophilic surface: 261.161
 
 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
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Ions/Tautomers related molecules


MMs03345605
PUBCHEM-ZINC05680188