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ACROSORGANICS-ZINC02140996

 MMsINC code: MMs00012901
Type: Neutral
Formula: C4H6N2O3
SMILES:   O=C1NC(CN1)C(O)=O
InChI:   InChI=1/C4H6N2O3/c7-3(8)2-1-5-4(9)6-2/h2H,1H2,(H,7,8)(H2,5,6,9)/t2-/m0/s1

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Potential Energy
Epot(MMFF94)=2.80482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.103 g/mol  logS: 0.25099  SlogP: -1.2476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161481  Sterimol/B1: 2.18635  Sterimol/B2: 3.0034  Sterimol/B3: 3.01216
  Sterimol/B4: 4.59285  Sterimol/L: 9.28594 
 
 Surface and Volume Properties
  Accessible surface: 279.625  Positive charged surface: 185.8  Negative charged surface: 93.8258  Volume: 104.375
  Hydrophobic surface: 68.3164  Hydrophilic surface: 211.3086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00012902
ACROSORGANICS-ZINC02140996