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NCID-ZINC01599809

 MMsINC code: MMs02253019
Type: Neutral
Formula: C5H4ClN5
SMILES:   Clc1ncnc2NNC=Nc12
InChI:   InChI=1/C5H4ClN5/c6-4-3-5(9-1-8-4)11-10-2-7-3/h1-2H,(H,7,10)(H,8,9,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.575 g/mol  logS: -1.71334  SlogP: 0.7199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014478  Sterimol/B1: 2.097  Sterimol/B2: 2.27428  Sterimol/B3: 2.71234
  Sterimol/B4: 5.86825  Sterimol/L: 9.29661 
 
 Surface and Volume Properties
  Accessible surface: 310.817  Positive charged surface: 194.859  Negative charged surface: 115.958  Volume: 133
  Hydrophobic surface: 122.188  Hydrophilic surface: 188.629
 
 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.