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AURORAFEINCHEMIE-ZINC03921335

 MMsINC code: MMs00457880
Type: Neutral
Formula: C5H6N4O2
SMILES:   O=[N+]([O-])c1ccc(nc1N)N
InChI:   InChI=1/C5H6N4O2/c6-4-2-1-3(9(10)11)5(7)8-4/h1-2H,(H4,6,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.2751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.129 g/mol  logS: -0.98125  SlogP: 0.1542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103815  Sterimol/B1: 2.40221  Sterimol/B2: 2.44381  Sterimol/B3: 2.52245
  Sterimol/B4: 5.57961  Sterimol/L: 10.0097 
 
 Surface and Volume Properties
  Accessible surface: 309.412  Positive charged surface: 168.298  Negative charged surface: 141.114  Volume: 127.125
  Hydrophobic surface: 78.073  Hydrophilic surface: 231.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  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.