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CHEMBLOCK-ZINC04625674

 MMsINC code: MMs00565521
Type: Neutral
Formula: C13H12IN5O
SMILES:   Ic1cn(nc1)CC(=O)NCc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C13H12IN5O/c14-9-5-16-19(7-9)8-13(20)15-6-12-17-10-3-1-2-4-11(10)18-12/h1-5,7H,6,8H2,(H,15,20)(H,17,18)

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Potential Energy
Epot(MMFF94)=38.3318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.177 g/mol  logS: -2.89844  SlogP: 2.2132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415735  Sterimol/B1: 2.80751  Sterimol/B2: 3.15551  Sterimol/B3: 3.83638
  Sterimol/B4: 4.59969  Sterimol/L: 18.9566 
 
 Surface and Volume Properties
  Accessible surface: 558.6  Positive charged surface: 298.454  Negative charged surface: 260.146  Volume: 271.25
  Hydrophobic surface: 425.249  Hydrophilic surface: 133.351
 
 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.