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NCID-ZINC01565766

 MMsINC code: MMs02227248
Type: Neutral
Formula: C5H11N3O3
SMILES:   OC(CC(O)=O)CNC(N)=N
InChI:   InChI=1/C5H11N3O3/c6-5(7)8-2-3(9)1-4(10)11/h3,9H,1-2H2,(H,10,11)(H4,6,7,8)/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=-29.696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.161 g/mol  logS: 0.4137  SlogP: -1.69493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602611  Sterimol/B1: 2.33308  Sterimol/B2: 3.10069  Sterimol/B3: 3.28595
  Sterimol/B4: 3.35552  Sterimol/L: 12.3438 
 
 Surface and Volume Properties
  Accessible surface: 348.315  Positive charged surface: 240.298  Negative charged surface: 108.016  Volume: 143.75
  Hydrophobic surface: 72.6202  Hydrophilic surface: 275.6948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 4  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.