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KEYORGANICS-ZINC01391058

 MMsINC code: MMs02099656
Type: Neutral
Formula: C5H5N5
SMILES:   n1cc(cnc1NN)C#N
InChI:   InChI=1/C5H5N5/c6-1-4-2-8-5(10-7)9-3-4/h2-3H,7H2,(H,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.1104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.13 g/mol  logS: -0.94122  SlogP: -0.366116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00545251  Sterimol/B1: 2.097  Sterimol/B2: 2.22036  Sterimol/B3: 2.49687
  Sterimol/B4: 4.72254  Sterimol/L: 11.6205 
 
 Surface and Volume Properties
  Accessible surface: 309.651  Positive charged surface: 218.242  Negative charged surface: 91.4086  Volume: 122.25
  Hydrophobic surface: 95.2282  Hydrophilic surface: 214.4228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.