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NCID-ZINC04430243

 MMsINC code: MMs02388147
Type: Neutral
Formula: C7H7ClN4
SMILES:   Clc1ncnc2[nH]c(nc12)CC
InChI:   InChI=1/C7H7ClN4/c1-2-4-11-5-6(8)9-3-10-7(5)12-4/h3H,2H2,1H3,(H,9,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.4372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.614 g/mol  logS: -2.71155  SlogP: 1.56867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490022  Sterimol/B1: 2.49799  Sterimol/B2: 3.50199  Sterimol/B3: 4.08235
  Sterimol/B4: 4.61119  Sterimol/L: 11.5943 
 
 Surface and Volume Properties
  Accessible surface: 359.165  Positive charged surface: 225.762  Negative charged surface: 133.403  Volume: 156.75
  Hydrophobic surface: 222.032  Hydrophilic surface: 137.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.