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SIAL-ZINC04582526

 MMsINC code: MMs03924369
Type: Neutral
Formula: C4H8N2O5
SMILES:   O(N)C(=O)C(O)CC(ON)=O
InChI:   InChI=1/C4H6O5.2H3N/c5-2(4(8)9)1-3(6)7;;/h2,5H,1H2,(H,6,7)(H,8,9);2*1H3/t2-;;/m1../s1

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Potential Energy
Epot(MMFF94)=283.076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.117 g/mol  logS: -0.2581  SlogP: -2.4288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499713  Sterimol/B1: 2.54617  Sterimol/B2: 2.94948  Sterimol/B3: 3.35216
  Sterimol/B4: 4.08217  Sterimol/L: 12.5596 
 
 Surface and Volume Properties
  Accessible surface: 358.556  Positive charged surface: 274.525  Negative charged surface: 84.0309  Volume: 140.5
  Hydrophobic surface: 52.4908  Hydrophilic surface: 306.0652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.