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PUBCHEM-ZINC05116814

 MMsINC code: MMs03204479
Type: Neutral
Formula: C7H8ClN5O
SMILES:   ClCCOc1nc(nc2[nH]cnc12)N
InChI:   InChI=1/C7H8ClN5O/c8-1-2-14-6-4-5(11-3-10-4)12-7(9)13-6/h3H,1-2H2,(H3,9,10,11,12,13)

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Potential Energy
Epot(MMFF94)=7.45321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.628 g/mol  logS: -2.92148  SlogP: 0.5527  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0306366  Sterimol/B1: 2.40993  Sterimol/B2: 2.44459  Sterimol/B3: 3.49452
  Sterimol/B4: 7.51542  Sterimol/L: 11.629 
 
 Surface and Volume Properties
  Accessible surface: 399.704  Positive charged surface: 282.689  Negative charged surface: 117.015  Volume: 175.375
  Hydrophobic surface: 162.898  Hydrophilic surface: 236.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.