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PUBCHEM-ZINC05131904

 MMsINC code: MMs03206822
Type: Neutral
Formula: C5H9N3O4
SMILES:   OC(=O)C(N=C(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-/m1/s1

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Potential Energy
Epot(MMFF94)=-14.2046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.144 g/mol  logS: 0.21532  SlogP: -1.8123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216109  Sterimol/B1: 2.8039  Sterimol/B2: 3.5274  Sterimol/B3: 4.62946
  Sterimol/B4: 5.0518  Sterimol/L: 9.15817 
 
 Surface and Volume Properties
  Accessible surface: 349.225  Positive charged surface: 232.693  Negative charged surface: 116.532  Volume: 144.875
  Hydrophobic surface: 43.3945  Hydrophilic surface: 305.8305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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


MMs03206823
PUBCHEM-ZINC05131904