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NCID-ZINC01670849

 MMsINC code: MMs02306870
Type: Neutral
Formula: C4H8N2O4
SMILES:   OC(C(O)C(=O)N)C(=O)N
InChI:   InChI=1/C4H8N2O4/c5-3(9)1(7)2(8)4(6)10/h1-2,7-8H,(H2,5,9)(H2,6,10)/t1-,2+

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Potential Energy
Epot(MMFF94)=31.6285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.118 g/mol  logS: 0.25742  SlogP: -3.3212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0920187  Sterimol/B1: 2.4621  Sterimol/B2: 3.15462  Sterimol/B3: 3.4802
  Sterimol/B4: 4.07823  Sterimol/L: 9.74066 
 
 Surface and Volume Properties
  Accessible surface: 293.823  Positive charged surface: 181.678  Negative charged surface: 112.145  Volume: 119.5
  Hydrophobic surface: 29.9681  Hydrophilic surface: 263.8549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.