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ACROSORGANICS-ZINC00156809

 MMsINC code: MMs00005490
Type: Neutral
Formula: C7H8N2O4
SMILES:   O=C1NC(=O)NC=C1C(OCC)=O
InChI:   InChI=1/C7H8N2O4/c1-2-13-6(11)4-3-8-7(12)9-5(4)10/h3H,2H2,1H3,(H2,8,9,10,12)

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Potential Energy
Epot(MMFF94)=-10.6828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.151 g/mol  logS: -1.15802  SlogP: -0.7272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017764  Sterimol/B1: 2.37576  Sterimol/B2: 2.3764  Sterimol/B3: 3.05722
  Sterimol/B4: 4.45649  Sterimol/L: 12.7457 
 
 Surface and Volume Properties
  Accessible surface: 359.664  Positive charged surface: 226.17  Negative charged surface: 133.494  Volume: 154.625
  Hydrophobic surface: 149.041  Hydrophilic surface: 210.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.