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PUBCHEM-ZINC06843377

 MMsINC code: MMs03871408
Type: Neutral
Formula: C16H23N7O
SMILES:   O(C)c1ccc(cc1)/C(=N\Nc1nc(nc(n1)NCC)NCC)/C
InChI:   InChI=1/C16H23N7O/c1-5-17-14-19-15(18-6-2)21-16(20-14)23-22-11(3)12-7-9-13(24-4)10-8-12/h7-10H,5-6H2,1-4H3,(H3,17,18,19,20,21,23)/b22-11-

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Potential Energy
Epot(MMFF94)=6.03993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.408 g/mol  logS: -4.48133  SlogP: 2.5799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288317  Sterimol/B1: 2.56209  Sterimol/B2: 3.04466  Sterimol/B3: 3.08048
  Sterimol/B4: 11.0562  Sterimol/L: 17.0566 
 
 Surface and Volume Properties
  Accessible surface: 656.708  Positive charged surface: 494.997  Negative charged surface: 161.71  Volume: 326.75
  Hydrophobic surface: 469.613  Hydrophilic surface: 187.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.