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IBS-ZINC05219439

 MMsINC code: MMs01932723
Type: Neutral
Formula: C17H31N7O3
SMILES:   O1C(CN(CC1C)c1nc(nc(N)c1[N+](=O)[O-])NCCCN(CC)CC)C
InChI:   InChI=1/C17H31N7O3/c1-5-22(6-2)9-7-8-19-17-20-15(18)14(24(25)26)16(21-17)23-10-12(3)27-13(4)11-23/h12-13H,5-11H2,1-4H3,(H3,18,19,20,21)/t12-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=88.8639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.481 g/mol  logS: -3.44696  SlogP: 1.7244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594099  Sterimol/B1: 2.64587  Sterimol/B2: 3.53411  Sterimol/B3: 4.60842
  Sterimol/B4: 8.48597  Sterimol/L: 18.1948 
 
 Surface and Volume Properties
  Accessible surface: 694.56  Positive charged surface: 517.733  Negative charged surface: 176.827  Volume: 373.125
  Hydrophobic surface: 412.332  Hydrophilic surface: 282.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01932724
IBS-ZINC05219439