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CHEMBLOCK-ZINC01579725

 MMsINC code: MMs00528436
Type: Neutral
Formula: C7H7N5
SMILES:   n1n(CCC#N)c(N)c(c1)C#N
InChI:   InChI=1/C7H7N5/c8-2-1-3-12-7(10)6(4-9)5-11-12/h5H,1,3,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.5848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.168 g/mol  logS: -0.35729  SlogP: 0.517068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751832  Sterimol/B1: 2.28937  Sterimol/B2: 2.73063  Sterimol/B3: 2.80484
  Sterimol/B4: 5.37827  Sterimol/L: 13.0335 
 
 Surface and Volume Properties
  Accessible surface: 358.686  Positive charged surface: 223.85  Negative charged surface: 134.837  Volume: 155.25
  Hydrophobic surface: 134.28  Hydrophilic surface: 224.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.