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CHEMBRIDGE-ZINC04210810

 MMsINC code: MMs00766402
Type: Neutral
Formula: C14H19N3
SMILES:   [nH]1nc2cc(NC3CCCCCC3)ccc2c1
InChI:   InChI=1/C14H19N3/c1-2-4-6-12(5-3-1)16-13-8-7-11-10-15-17-14(11)9-13/h7-10,12,16H,1-6H2,(H,15,17)

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Potential Energy
Epot(MMFF94)=75.5452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.327 g/mol  logS: -3.45042  SlogP: 3.6976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607479  Sterimol/B1: 2.71247  Sterimol/B2: 3.31854  Sterimol/B3: 3.63306
  Sterimol/B4: 4.50074  Sterimol/L: 14.8872 
 
 Surface and Volume Properties
  Accessible surface: 457.962  Positive charged surface: 308.535  Negative charged surface: 143.293  Volume: 238.5
  Hydrophobic surface: 345.981  Hydrophilic surface: 111.981
 
 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.