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PUBCHEM-ZINC05426019

 MMsINC code: MMs03266787
Type: Ionized
Formula: C5H7N4O4-
SMILES:   O=C([O-])C1NC(=NCC1)N[N+](=O)[O-]
InChI:   InChI=1/C5H8N4O4/c10-4(11)3-1-2-6-5(7-3)8-9(12)13/h3H,1-2H2,(H,10,11)(H2,6,7,8)/p-1/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=-12.4296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.135 g/mol  logS: -1.17863  SlogP: -2.7645  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0710355  Sterimol/B1: 2.56768  Sterimol/B2: 3.29724  Sterimol/B3: 3.3664
  Sterimol/B4: 5.41374  Sterimol/L: 11.4205 
 
 Surface and Volume Properties
  Accessible surface: 341.45  Positive charged surface: 174.367  Negative charged surface: 167.083  Volume: 143.625
  Hydrophobic surface: 109.572  Hydrophilic surface: 231.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03266786
PUBCHEM-ZINC05426019