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KEYORGANICS-ZINC01394121

 MMsINC code: MMs02101896
Type: Neutral
Formula: C14H21N3
SMILES:   n1c(c2CCCc2nc1NC1CCCCC1)C
InChI:   InChI=1/C14H21N3/c1-10-12-8-5-9-13(12)17-14(15-10)16-11-6-3-2-4-7-11/h11H,2-9H2,1H3,(H,15,16,17)

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Potential Energy
Epot(MMFF94)=9.50706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.343 g/mol  logS: -3.04406  SlogP: 3.01826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642609  Sterimol/B1: 2.01286  Sterimol/B2: 2.73975  Sterimol/B3: 3.77135
  Sterimol/B4: 6.71906  Sterimol/L: 14.6414 
 
 Surface and Volume Properties
  Accessible surface: 480.294  Positive charged surface: 376.117  Negative charged surface: 104.177  Volume: 246.5
  Hydrophobic surface: 438.319  Hydrophilic surface: 41.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.