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PUBCHEM-ZINC06030298

 MMsINC code: MMs03502777
Type: Neutral
Formula: C6H8N2O3
SMILES:   O=C1NC(=O)NC=C1C(O)C
InChI:   InChI=1/C6H8N2O3/c1-3(9)4-2-7-6(11)8-5(4)10/h2-3,9H,1H3,(H2,7,8,10,11)/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=-14.3929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.141 g/mol  logS: -0.54731  SlogP: -0.9095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131095  Sterimol/B1: 2.38209  Sterimol/B2: 3.6589  Sterimol/B3: 3.91173
  Sterimol/B4: 4.18214  Sterimol/L: 10.3839 
 
 Surface and Volume Properties
  Accessible surface: 314.614  Positive charged surface: 194.3  Negative charged surface: 120.315  Volume: 133.5
  Hydrophobic surface: 101.771  Hydrophilic surface: 212.843
 
 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.