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APOLLO-ZINC01711126

 MMsINC code: MMs00049869
Type: Neutral
Formula: C5H7ClN4
SMILES:   Clc1nc(C)c(N)c(n1)N
InChI:   InChI=1/C5H7ClN4/c1-2-3(7)4(8)10-5(6)9-2/h7H2,1H3,(H2,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.6258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.592 g/mol  logS: -1.69018  SlogP: 0.60282  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0264984  Sterimol/B1: 2.09785  Sterimol/B2: 2.51198  Sterimol/B3: 3.62787
  Sterimol/B4: 6.13762  Sterimol/L: 9.24869 
 
 Surface and Volume Properties
  Accessible surface: 320.601  Positive charged surface: 176.242  Negative charged surface: 144.359  Volume: 132.25
  Hydrophobic surface: 169.327  Hydrophilic surface: 151.274
 
 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.