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PUBCHEM-ZINC05853805

 MMsINC code: MMs03418422
Type: Neutral
Formula: C6H7ClN6
SMILES:   Clc1nc(nc(n1)NC#N)NCC
InChI:   InChI=1/C6H7ClN6/c1-2-9-5-11-4(7)12-6(13-5)10-3-8/h2H2,1H3,(H2,9,10,11,12,13)

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Potential Energy
Epot(MMFF94)=-75.2642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.617 g/mol  logS: -3.34317  SlogP: 0.849784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179286  Sterimol/B1: 2.37524  Sterimol/B2: 2.37612  Sterimol/B3: 2.99104
  Sterimol/B4: 6.01772  Sterimol/L: 13.6912 
 
 Surface and Volume Properties
  Accessible surface: 396.981  Positive charged surface: 222.292  Negative charged surface: 174.689  Volume: 169.875
  Hydrophobic surface: 171.314  Hydrophilic surface: 225.667
 
 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.