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CHEMBLOCK-ZINC00393991

 MMsINC code: MMs00504468
Type: Neutral
Formula: C5H5N5
SMILES:   n1c(N)c(cnc1N)C#N
InChI:   InChI=1/C5H5N5/c6-1-3-2-9-5(8)10-4(3)7/h2H,(H4,7,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-16.6709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.13 g/mol  logS: -0.99343  SlogP: -0.487316  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.26887e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.098  Sterimol/B3: 2.52132
  Sterimol/B4: 5.62326  Sterimol/L: 10.3857 
 
 Surface and Volume Properties
  Accessible surface: 301.327  Positive charged surface: 207.132  Negative charged surface: 94.195  Volume: 121.875
  Hydrophobic surface: 50.019  Hydrophilic surface: 251.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.