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PUBCHEM-ZINC06002975

 MMsINC code: MMs03484698
Type: Neutral
Formula: C8H12N2O3
SMILES:   O=C1NC(=O)NC=C1CC(O)CC
InChI:   InChI=1/C8H12N2O3/c1-2-6(11)3-5-4-9-8(13)10-7(5)12/h4,6,11H,2-3H2,1H3,(H2,9,10,12,13)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=-12.3949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.195 g/mol  logS: -0.631  SlogP: -0.1293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938872  Sterimol/B1: 2.18339  Sterimol/B2: 3.74259  Sterimol/B3: 3.87123
  Sterimol/B4: 3.92936  Sterimol/L: 12.7338 
 
 Surface and Volume Properties
  Accessible surface: 368.857  Positive charged surface: 233.097  Negative charged surface: 135.76  Volume: 171.125
  Hydrophobic surface: 165.262  Hydrophilic surface: 203.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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
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Ions/Tautomers related molecules: no related molecules available.