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PUBCHEM-ZINC02004527

 MMsINC code: MMs02845245
Type: Neutral
Formula: C6H6N4O2
SMILES:   O=[N+]([O-])c1n(CC#N)c(nc1)C
InChI:   InChI=1/C6H6N4O2/c1-5-8-4-6(10(11)12)9(5)3-2-7/h4H,3H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.8581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.14 g/mol  logS: -1.35426  SlogP: 0.889704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128541  Sterimol/B1: 2.49383  Sterimol/B2: 3.47746  Sterimol/B3: 3.75473
  Sterimol/B4: 5.40854  Sterimol/L: 9.78312 
 
 Surface and Volume Properties
  Accessible surface: 332.199  Positive charged surface: 165.573  Negative charged surface: 166.625  Volume: 143.875
  Hydrophobic surface: 159.971  Hydrophilic surface: 172.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.