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PUBCHEM-ZINC06021253

 MMsINC code: MMs03496461
Type: Neutral
Formula: C6H15N5O4
SMILES:   OC(=O)C(N)CCC\N=C(/NN(O)O)\N
InChI:   InChI=1/C6H15N5O4/c7-4(5(12)13)2-1-3-9-6(8)10-11(14)15/h4,14-15H,1-3,7H2,(H,12,13)(H3,8,9,10)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=15.1879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.217 g/mol  logS: 0.41147  SlogP: -1.9218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0941086  Sterimol/B1: 2.97765  Sterimol/B2: 3.32338  Sterimol/B3: 3.39272
  Sterimol/B4: 4.81891  Sterimol/L: 13.9691 
 
 Surface and Volume Properties
  Accessible surface: 452.712  Positive charged surface: 313.86  Negative charged surface: 138.853  Volume: 192.875
  Hydrophobic surface: 103.851  Hydrophilic surface: 348.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.