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ACDBLOCKS-ZINC04234696

 MMsINC code: MMs00001993
Type: Neutral
Formula: C13H17N3
SMILES:   [nH]1nc(cc1N)-c1ccc(cc1)CCCC
InChI:   InChI=1/C13H17N3/c1-2-3-4-10-5-7-11(8-6-10)12-9-13(14)16-15-12/h5-9H,2-4H2,1H3,(H3,14,15,16)

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Potential Energy
Epot(MMFF94)=44.6674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.3 g/mol  logS: -4.26782  SlogP: 3.00147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429375  Sterimol/B1: 2.15724  Sterimol/B2: 3.03605  Sterimol/B3: 4.28476
  Sterimol/B4: 4.48385  Sterimol/L: 16.6684 
 
 Surface and Volume Properties
  Accessible surface: 477.553  Positive charged surface: 311.168  Negative charged surface: 166.385  Volume: 227.875
  Hydrophobic surface: 327.428  Hydrophilic surface: 150.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.