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IBS-ZINC02427452

 MMsINC code: MMs01860645
Type: Neutral
Formula: C16H25N3O
SMILES:   Oc1nn(c2nc(cc(c12)C)C)C(CCCCCC)C
InChI:   InChI=1/C16H25N3O/c1-5-6-7-8-9-13(4)19-15-14(16(20)18-19)11(2)10-12(3)17-15/h10,13H,5-9H2,1-4H3,(H,18,20)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=46.4916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.396 g/mol  logS: -5.19422  SlogP: 4.38064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709972  Sterimol/B1: 2.90219  Sterimol/B2: 4.82289  Sterimol/B3: 5.27119
  Sterimol/B4: 5.63711  Sterimol/L: 17.4104 
 
 Surface and Volume Properties
  Accessible surface: 582.357  Positive charged surface: 416.817  Negative charged surface: 159.65  Volume: 296.875
  Hydrophobic surface: 462.146  Hydrophilic surface: 120.211
 
 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.