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PUBCHEM-ZINC06523361

 MMsINC code: MMs03781490
Type: Neutral
Formula: C9H14N2O4
SMILES:   O=C1NC(=O)N(C=C1C)CC(CO)CO
InChI:   InChI=1/C9H14N2O4/c1-6-2-11(3-7(4-12)5-13)9(15)10-8(6)14/h2,7,12-13H,3-5H2,1H3,(H,10,14,15)

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Potential Energy
Epot(MMFF94)=9.69279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.221 g/mol  logS: 0.00474  SlogP: -0.9572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102728  Sterimol/B1: 2.4184  Sterimol/B2: 2.96022  Sterimol/B3: 3.17604
  Sterimol/B4: 5.95827  Sterimol/L: 12.2614 
 
 Surface and Volume Properties
  Accessible surface: 396.948  Positive charged surface: 284.648  Negative charged surface: 112.3  Volume: 193.375
  Hydrophobic surface: 210.04  Hydrophilic surface: 186.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.