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NCID-ZINC04962533

 MMsINC code: MMs02419237
Type: Neutral
Formula: C14H23N5O3
SMILES:   O1CCN(N=Nc2c(n[nH]c2CCCCC)C(OC)=O)CC1
InChI:   InChI=1/C14H23N5O3/c1-3-4-5-6-11-12(13(16-15-11)14(20)21-2)17-18-19-7-9-22-10-8-19/h3-10H2,1-2H3,(H,15,16)/b18-17+

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Potential Energy
Epot(MMFF94)=81.4271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.37 g/mol  logS: -2.54968  SlogP: 2.25987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651715  Sterimol/B1: 2.56598  Sterimol/B2: 4.03927  Sterimol/B3: 5.24644
  Sterimol/B4: 6.54993  Sterimol/L: 15.1765 
 
 Surface and Volume Properties
  Accessible surface: 594.764  Positive charged surface: 497.669  Negative charged surface: 97.0947  Volume: 298.625
  Hydrophobic surface: 463.883  Hydrophilic surface: 130.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.