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IFLAB-ZINC05250428

 MMsINC code: MMs02082061
Type: Tautomer
Formula: C11H17N7
SMILES:   n1cnc2n(nnc2c1N1CCN(CC1)C)CC
InChI:   InChI=1/C11H17N7/c1-3-18-11-9(14-15-18)10(12-8-13-11)17-6-4-16(2)5-7-17/h8H,3-7H2,1-2H3

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Potential Energy
Epot(MMFF94)=107.19 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.306 g/mol  logS: -1.33064  SlogP: 0.2594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439548  Sterimol/B1: 2.24091  Sterimol/B2: 2.89669  Sterimol/B3: 3.74701
  Sterimol/B4: 5.86235  Sterimol/L: 15.2753 
 
 Surface and Volume Properties
  Accessible surface: 469.867  Positive charged surface: 389.706  Negative charged surface: 80.1612  Volume: 235.5
  Hydrophobic surface: 333.16  Hydrophilic surface: 136.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs02082060
IFLAB-ZINC05250428