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NCID-ZINC01582776

 MMsINC code: MMs02239746
Type: Neutral
Formula: C14H16N5O2+
SMILES:   O=C1N(C)C(=O)N(c2nc3[n+](cccc3)c(N(C)C)c12)C
InChI:   InChI=1/C14H16N5O2/c1-16(2)12-10-11(15-9-7-5-6-8-19(9)12)17(3)14(21)18(4)13(10)20/h5-8H,1-4H3/q+1

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Potential Energy
Epot(MMFF94)=124.028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.315 g/mol  logS: -2.77251  SlogP: 0.5281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699769  Sterimol/B1: 2.3586  Sterimol/B2: 3.55554  Sterimol/B3: 3.56217
  Sterimol/B4: 7.59148  Sterimol/L: 12.8552 
 
 Surface and Volume Properties
  Accessible surface: 478.221  Positive charged surface: 381.638  Negative charged surface: 96.5825  Volume: 262.625
  Hydrophobic surface: 394.319  Hydrophilic surface: 83.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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.