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NCID-ZINC01641548

 MMsINC code: MMs02283530
Type: Neutral
Formula: C11H17N5
SMILES:   n1cnc2n(ncc2c1N(CCCC)C)C
InChI:   InChI=1/C11H17N5/c1-4-5-6-15(2)10-9-7-14-16(3)11(9)13-8-12-10/h7-8H,4-6H2,1-3H3

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Potential Energy
Epot(MMFF94)=79.9914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.292 g/mol  logS: -2.51184  SlogP: 1.9588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370271  Sterimol/B1: 2.52209  Sterimol/B2: 3.76089  Sterimol/B3: 3.86166
  Sterimol/B4: 4.99484  Sterimol/L: 15.4143 
 
 Surface and Volume Properties
  Accessible surface: 456.344  Positive charged surface: 383.343  Negative charged surface: 68.5342  Volume: 224.5
  Hydrophobic surface: 354.122  Hydrophilic surface: 102.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.