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IBS-ZINC02339789

 MMsINC code: MMs01836939
Type: Neutral
Formula: C14H19N3O
SMILES:   O=C1CC(Cc2nc(ncc12)N1CCCCC1)C
InChI:   InChI=1/C14H19N3O/c1-10-7-12-11(13(18)8-10)9-15-14(16-12)17-5-3-2-4-6-17/h9-10H,2-8H2,1H3/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=52.2149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.326 g/mol  logS: -2.81165  SlogP: 2.23187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405557  Sterimol/B1: 2.4889  Sterimol/B2: 2.96649  Sterimol/B3: 3.11617
  Sterimol/B4: 6.25269  Sterimol/L: 14.6457 
 
 Surface and Volume Properties
  Accessible surface: 475.931  Positive charged surface: 377.25  Negative charged surface: 98.6811  Volume: 245.75
  Hydrophobic surface: 384.498  Hydrophilic surface: 91.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.