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NCID-ZINC04096031

 MMsINC code: MMs02382548
Type: Neutral
Formula: C5H9N3O4
SMILES:   OC(=O)C(NC(N)=N)CC(O)=O
InChI:   InChI=1/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8)/t2-/m0/s1

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Potential Energy
Epot(MMFF94)=-26.8738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.144 g/mol  logS: 0.21532  SlogP: -1.60263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212127  Sterimol/B1: 2.65437  Sterimol/B2: 3.23128  Sterimol/B3: 4.3379
  Sterimol/B4: 4.67059  Sterimol/L: 9.71798 
 
 Surface and Volume Properties
  Accessible surface: 343.385  Positive charged surface: 212.011  Negative charged surface: 131.374  Volume: 146.625
  Hydrophobic surface: 43.1466  Hydrophilic surface: 300.2384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  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


MMs02382549
NCID-ZINC04096031