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PUBCHEM-ZINC03874506

 MMsINC code: MMs03082419
Type: Ionized
Formula: C6H9N4O4-
SMILES:   OC1C([O-])C(O)c2n(nnn2)C1CO
InChI:   InChI=1/C6H9N4O4/c11-1-2-3(12)4(13)5(14)6-7-8-9-10(2)6/h2-5,11-12,14H,1H2/q-1/t2-,3+,4+,5+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.8002 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: 0.230529  Sterimol/B1: 2.63658  Sterimol/B2: 3.31621  Sterimol/B3: 3.77966
  Sterimol/B4: 5.57519  Sterimol/L: 9.70238 
 
 Surface and Volume Properties
  Accessible surface: 334.969  Positive charged surface: 174.227  Negative charged surface: 127.25  Volume: 156.375
  Hydrophobic surface: 159.425  Hydrophilic surface: 175.544
 
 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:


MMs03082418
PUBCHEM-ZINC03874506