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CHEMBRIDGE-ZINC02417665

 MMsINC code: MMs00708896
Type: Neutral
Formula: C15H23N3O
SMILES:   Oc1nn(c2nc(cc(c12)C)C)C(CCCCC)C
InChI:   InChI=1/C15H23N3O/c1-5-6-7-8-12(4)18-14-13(15(19)17-18)10(2)9-11(3)16-14/h9,12H,5-8H2,1-4H3,(H,17,19)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=46.5117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.369 g/mol  logS: -4.679  SlogP: 3.99054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.084721  Sterimol/B1: 2.46642  Sterimol/B2: 5.07385  Sterimol/B3: 5.31918
  Sterimol/B4: 5.72919  Sterimol/L: 16.53 
 
 Surface and Volume Properties
  Accessible surface: 551.244  Positive charged surface: 389.609  Negative charged surface: 155.751  Volume: 279.75
  Hydrophobic surface: 433.883  Hydrophilic surface: 117.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.