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NCID-ZINC01562361

 MMsINC code: MMs02224341
Type: Neutral
Formula: C11H17N5
SMILES:   n1cnc2n(ncc2c1NCCCCC)C
InChI:   InChI=1/C11H17N5/c1-3-4-5-6-12-10-9-7-15-16(2)11(9)14-8-13-10/h7-8H,3-6H2,1-2H3,(H,12,13,14)

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Potential Energy
Epot(MMFF94)=23.3687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.292 g/mol  logS: -2.89611  SlogP: 2.3246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169446  Sterimol/B1: 2.3753  Sterimol/B2: 2.51232  Sterimol/B3: 4.2092
  Sterimol/B4: 4.71708  Sterimol/L: 16.6587 
 
 Surface and Volume Properties
  Accessible surface: 475.318  Positive charged surface: 394.212  Negative charged surface: 75.0193  Volume: 226.625
  Hydrophobic surface: 358.883  Hydrophilic surface: 116.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.