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NCID-ZINC05892277

 MMsINC code: MMs02510883
Type: Neutral
Formula: C13H11N9
SMILES:   n12nnnc1-c1c(nn(c1)C)C(=N2)N\N=C\c1ccccc1
InChI:   InChI=1/C13H11N9/c1-21-8-10-11(17-21)12(18-22-13(10)16-19-20-22)15-14-7-9-5-3-2-4-6-9/h2-8H,1H3,(H,15,18)/b14-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.294 g/mol  logS: -2.9069  SlogP: 0.5798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00265437  Sterimol/B1: 2.0984  Sterimol/B2: 2.35605  Sterimol/B3: 2.513
  Sterimol/B4: 8.42813  Sterimol/L: 16.6172 
 
 Surface and Volume Properties
  Accessible surface: 532.511  Positive charged surface: 288.83  Negative charged surface: 210.556  Volume: 263.75
  Hydrophobic surface: 363.744  Hydrophilic surface: 168.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.