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CHEMBLOCK-ZINC04625274

 MMsINC code: MMs00565050
Type: Neutral
Formula: C14H14IN5O
SMILES:   Ic1cn(nc1)CC(=O)NCCc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C14H14IN5O/c15-10-7-17-20(8-10)9-14(21)16-6-5-13-18-11-3-1-2-4-12(11)19-13/h1-4,7-8H,5-6,9H2,(H,16,21)(H,18,19)

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Potential Energy
Epot(MMFF94)=44.8486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.204 g/mol  logS: -2.95991  SlogP: 1.98927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370587  Sterimol/B1: 3.05583  Sterimol/B2: 3.63335  Sterimol/B3: 3.79836
  Sterimol/B4: 4.48715  Sterimol/L: 19.8329 
 
 Surface and Volume Properties
  Accessible surface: 587.263  Positive charged surface: 332.322  Negative charged surface: 254.942  Volume: 289.875
  Hydrophobic surface: 464.674  Hydrophilic surface: 122.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.