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IFLAB-ZINC04941865

 MMsINC code: MMs02069021
Type: Neutral
Formula: C10H14N6
SMILES:   n1cnc2n(nnc2c1NC1CCCC1)C
InChI:   InChI=1/C10H14N6/c1-16-10-8(14-15-16)9(11-6-12-10)13-7-4-2-3-5-7/h6-7H,2-5H2,1H3,(H,11,12,13)

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Potential Energy
Epot(MMFF94)=39.9426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.264 g/mol  logS: -1.78167  SlogP: 1.472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694417  Sterimol/B1: 3.1942  Sterimol/B2: 3.44318  Sterimol/B3: 3.79198
  Sterimol/B4: 5.22428  Sterimol/L: 13.733 
 
 Surface and Volume Properties
  Accessible surface: 436.562  Positive charged surface: 335.692  Negative charged surface: 100.87  Volume: 209.125
  Hydrophobic surface: 311.556  Hydrophilic surface: 125.006
 
 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.