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PUBCHEM-ZINC02037687

 MMsINC code: MMs02862117
Type: Neutral
Formula: C6H9ClN4O
SMILES:   Clc1nc(nc(OC)n1)NCC
InChI:   InChI=1/C6H9ClN4O/c1-3-8-5-9-4(7)10-6(11-5)12-2/h3H2,1-2H3,(H,8,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-48.0606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.618 g/mol  logS: -3.16376  SlogP: 0.9654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230071  Sterimol/B1: 2.37516  Sterimol/B2: 2.37558  Sterimol/B3: 2.56169
  Sterimol/B4: 5.95663  Sterimol/L: 12.9417 
 
 Surface and Volume Properties
  Accessible surface: 388.491  Positive charged surface: 255.306  Negative charged surface: 133.184  Volume: 165.875
  Hydrophobic surface: 264.73  Hydrophilic surface: 123.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.