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NCID-ZINC01761937

 MMsINC code: MMs02367854
Type: Neutral
Formula: C6H6N4
SMILES:   [nH]1c2nccnc2nc1C
InChI:   InChI=1/C6H6N4/c1-4-9-5-6(10-4)8-3-2-7-5/h2-3H,1H3,(H,7,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.142 g/mol  logS: -1.75471  SlogP: 0.66132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159331  Sterimol/B1: 2.0986  Sterimol/B2: 2.51201  Sterimol/B3: 3.08788
  Sterimol/B4: 3.41324  Sterimol/L: 10.275 
 
 Surface and Volume Properties
  Accessible surface: 303.956  Positive charged surface: 227.419  Negative charged surface: 76.537  Volume: 123.125
  Hydrophobic surface: 213.178  Hydrophilic surface: 90.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.