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VITASM-ZINC04741522

 MMsINC code: MMs03963961
Type: Neutral
Formula: C14H16ClN7
SMILES:   Clc1c(nc(nc1-n1ccnc1)-n1ccnc1)NC(C)(C)C
InChI:   InChI=1/C14H16ClN7/c1-14(2,3)20-11-10(15)12(21-6-4-16-8-21)19-13(18-11)22-7-5-17-9-22/h4-9H,1-3H3,(H,18,19,20)

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Potential Energy
Epot(MMFF94)=80.4681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.784 g/mol  logS: -3.66856  SlogP: 2.7118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697492  Sterimol/B1: 2.38733  Sterimol/B2: 4.85974  Sterimol/B3: 5.33338
  Sterimol/B4: 7.02927  Sterimol/L: 14.3161 
 
 Surface and Volume Properties
  Accessible surface: 524.091  Positive charged surface: 343.342  Negative charged surface: 180.749  Volume: 289.875
  Hydrophobic surface: 361.789  Hydrophilic surface: 162.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.