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NCID-ZINC01743449

 MMsINC code: MMs02360058
Type: Neutral
Formula: C11H17N5
SMILES:   [nH]1nc2c(ncnc2NCCCCC)c1C
InChI:   InChI=1/C11H17N5/c1-3-4-5-6-12-11-10-9(13-7-14-11)8(2)15-16-10/h7H,3-6H2,1-2H3,(H,15,16)(H,12,13,14)

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Potential Energy
Epot(MMFF94)=41.251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.292 g/mol  logS: -2.51979  SlogP: 2.26342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161499  Sterimol/B1: 2.37483  Sterimol/B2: 2.51284  Sterimol/B3: 3.94242
  Sterimol/B4: 4.81712  Sterimol/L: 16.7791 
 
 Surface and Volume Properties
  Accessible surface: 476.064  Positive charged surface: 367.838  Negative charged surface: 108.226  Volume: 223.75
  Hydrophobic surface: 294.377  Hydrophilic surface: 181.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.