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LOPAC-ZINC01530558

 MMsINC code: MMs02125466
Type: Neutral
Formula: C6H8ClN7O
SMILES:   Clc1nc(C(=O)NC(N)=N)c(nc1N)N
InChI:   InChI=1/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)

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Potential Energy
Epot(MMFF94)=32.0089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.631 g/mol  logS: -0.81276  SlogP: -1.08233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000907569  Sterimol/B1: 2.10343  Sterimol/B2: 2.1611  Sterimol/B3: 4.46607
  Sterimol/B4: 5.03492  Sterimol/L: 12.4395 
 
 Surface and Volume Properties
  Accessible surface: 393.755  Positive charged surface: 239.261  Negative charged surface: 154.494  Volume: 177.5
  Hydrophobic surface: 65.6589  Hydrophilic surface: 328.0961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02125467
LOPAC-ZINC01530558