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NCID-ZINC04783299

 MMsINC code: MMs02405769
Type: Neutral
Formula: C6H4N4+2
SMILES:   [N+](#N)c1cc([N+]#N)ccc1
InChI:   InChI=1/C6H4N4/c7-9-5-2-1-3-6(4-5)10-8/h1-4H/q+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.126 g/mol  logS: -1.46612  SlogP: 2.65576  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.67381e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09883  Sterimol/B3: 2.56518
  Sterimol/B4: 5.34968  Sterimol/L: 10.4466 
 
 Surface and Volume Properties
  Accessible surface: 307.555  Positive charged surface: 106.797  Negative charged surface: 200.758  Volume: 118.375
  Hydrophobic surface: 172.401  Hydrophilic surface: 135.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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.