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PUBCHEM-ZINC03874509

 MMsINC code: MMs03082424
Type: Ionized
Formula: C6H9N4O4-
SMILES:   OC1C([O-])C(n2nnnc2C1O)CO
InChI:   InChI=1/C6H9N4O4/c11-1-2-3(12)4(13)5(14)6-7-8-9-10(2)6/h2-5,11,13-14H,1H2/q-1/t2-,3+,4-,5-/m0/s1

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Potential Energy
Epot(MMFF94)=32.6877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.162 g/mol  logS: 1.55495  SlogP: -2.3955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168538  Sterimol/B1: 3.44458  Sterimol/B2: 3.46457  Sterimol/B3: 3.58343
  Sterimol/B4: 5.29075  Sterimol/L: 9.94421 
 
 Surface and Volume Properties
  Accessible surface: 337.247  Positive charged surface: 179.505  Negative charged surface: 123.735  Volume: 156.625
  Hydrophobic surface: 160.392  Hydrophilic surface: 176.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs03082423
PUBCHEM-ZINC03874509