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NCID-ZINC04707050

 MMsINC code: MMs02395249
Type: Neutral
Formula: C6H8N4O2
SMILES:   O=[N+]([O-])c1cc(N)c(N)cc1N
InChI:   InChI=1/C6H8N4O2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H,7-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.156 g/mol  logS: -1.33775  SlogP: 0.3414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00865675  Sterimol/B1: 2.38372  Sterimol/B2: 2.49318  Sterimol/B3: 2.56332
  Sterimol/B4: 5.59371  Sterimol/L: 9.85528 
 
 Surface and Volume Properties
  Accessible surface: 321.185  Positive charged surface: 186.853  Negative charged surface: 134.332  Volume: 140.625
  Hydrophobic surface: 88.6106  Hydrophilic surface: 232.5744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 0  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.