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PUBCHEM-ZINC00330854

 MMsINC code: MMs02656563
Type: Neutral
Formula: C5H7ClN4
SMILES:   Clc1nc(nc(N)c1N)C
InChI:   InChI=1/C5H7ClN4/c1-2-9-4(6)3(7)5(8)10-2/h7H2,1H3,(H2,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.8381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.592 g/mol  logS: -1.0786  SlogP: 0.60282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191284  Sterimol/B1: 2.09814  Sterimol/B2: 2.51201  Sterimol/B3: 4.02425
  Sterimol/B4: 5.32761  Sterimol/L: 9.45086 
 
 Surface and Volume Properties
  Accessible surface: 321.247  Positive charged surface: 185.052  Negative charged surface: 136.196  Volume: 133
  Hydrophobic surface: 163.404  Hydrophilic surface: 157.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.