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PUBCHEM-ZINC05426136

 MMsINC code: MMs03266860
Type: Ionized
Formula: C6H9N4O4-
SMILES:   O=C([O-])C1NC(=NCCC1)N[N+](=O)[O-]
InChI:   InChI=1/C6H10N4O4/c11-5(12)4-2-1-3-7-6(8-4)9-10(13)14/h4H,1-3H2,(H,11,12)(H2,7,8,9)/p-1/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=-0.764382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.162 g/mol  logS: -1.3804  SlogP: -2.3744  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.110388  Sterimol/B1: 2.5443  Sterimol/B2: 2.94245  Sterimol/B3: 3.42071
  Sterimol/B4: 6.33087  Sterimol/L: 10.9686 
 
 Surface and Volume Properties
  Accessible surface: 361.097  Positive charged surface: 191.934  Negative charged surface: 169.163  Volume: 160.375
  Hydrophobic surface: 142.384  Hydrophilic surface: 218.713
 
 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:


MMs03266859
PUBCHEM-ZINC05426136