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NCID-ZINC05493255

 MMsINC code: MMs02466687
Type: Ionized
Formula: C17H16N5O6-
SMILES:   O1C(CO)C(O)C([O-])C1n1c2ncnc(c2nc1)Cc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C17H16N5O6/c23-6-12-14(24)15(25)17(28-12)21-8-20-13-11(18-7-19-16(13)21)5-9-1-3-10(4-2-9)22(26)27/h1-4,7-8,12,14-15,17,23-24H,5-6H2/q-1/t12-,14+,15+,17-/m0/s1

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Potential Energy
Epot(MMFF94)=95.0358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.344 g/mol  logS: -3.74814  SlogP: 0.47047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061494  Sterimol/B1: 3.32281  Sterimol/B2: 3.52199  Sterimol/B3: 4.06879
  Sterimol/B4: 5.91638  Sterimol/L: 17.8897 
 
 Surface and Volume Properties
  Accessible surface: 596.995  Positive charged surface: 354.42  Negative charged surface: 242.576  Volume: 323.25
  Hydrophobic surface: 342.406  Hydrophilic surface: 254.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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MMs02466686
NCID-ZINC05493255