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CHEMBLOCK-ZINC04625302

 MMsINC code: MMs00565073
Type: Neutral
Formula: C15H16IN5O
SMILES:   Ic1c(n(nc1C)CC(=O)NCc1[nH]c2c(n1)cccc2)C
InChI:   InChI=1/C15H16IN5O/c1-9-15(16)10(2)21(20-9)8-14(22)17-7-13-18-11-5-3-4-6-12(11)19-13/h3-6H,7-8H2,1-2H3,(H,17,22)(H,18,19)

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Potential Energy
Epot(MMFF94)=42.6931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.231 g/mol  logS: -3.52522  SlogP: 2.83004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317795  Sterimol/B1: 2.44415  Sterimol/B2: 3.17156  Sterimol/B3: 3.37159
  Sterimol/B4: 6.3255  Sterimol/L: 18.6491 
 
 Surface and Volume Properties
  Accessible surface: 596.178  Positive charged surface: 327.301  Negative charged surface: 268.878  Volume: 306.625
  Hydrophobic surface: 479.693  Hydrophilic surface: 116.485
 
 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.