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ASINEX-ZINC00039075

 MMsINC code: MMs00062344
Type: Neutral
Formula: C9H13N7
SMILES:   n1c(nc(nc1N(C)C)N)Cn1ccnc1
InChI:   InChI=1/C9H13N7/c1-15(2)9-13-7(12-8(10)14-9)5-16-4-3-11-6-16/h3-4,6H,5H2,1-2H3,(H2,10,12,13,14)

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Potential Energy
Epot(MMFF94)=-37.0773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.252 g/mol  logS: -1.39992  SlogP: 0.031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106861  Sterimol/B1: 1.99942  Sterimol/B2: 3.32967  Sterimol/B3: 3.62538
  Sterimol/B4: 7.66338  Sterimol/L: 12.5383 
 
 Surface and Volume Properties
  Accessible surface: 449.299  Positive charged surface: 391.737  Negative charged surface: 57.5625  Volume: 209.75
  Hydrophobic surface: 289.853  Hydrophilic surface: 159.446
 
 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


MMs00062345
ASINEX-ZINC00039075