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PUBCHEM-ZINC05975090

 MMsINC code: MMs03470765
Type: Neutral
Formula: C5H7N4O2-
SMILES:   O=[N+]([O-])c1nccn1CC[NH-]
InChI:   InChI=1/C5H7N4O2/c6-1-3-8-4-2-7-5(8)9(10)11/h2,4,6H,1,3H2/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.137 g/mol  logS: -0.99083  SlogP: 0.3406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121411  Sterimol/B1: 2.23731  Sterimol/B2: 2.98275  Sterimol/B3: 3.17507
  Sterimol/B4: 5.8389  Sterimol/L: 10.1485 
 
 Surface and Volume Properties
  Accessible surface: 322.498  Positive charged surface: 179.347  Negative charged surface: 143.151  Volume: 133.125
  Hydrophobic surface: 142.762  Hydrophilic surface: 179.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 1  Basic groups: 0
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules: no related molecules available.