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NCID-ZINC05441005

 MMsINC code: MMs02463419
Type: Neutral
Formula: C19H18N3O6+
SMILES:   OC1=N\[N+](=C\c2ccccc2O)\C(C1C(OCC)=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C19H17N3O6/c1-2-28-19(25)16-17(12-7-9-14(10-8-12)22(26)27)21(20-18(16)24)11-13-5-3-4-6-15(13)23/h3-11,16-17H,2H2,1H3,(H,20,24)/p+1/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.368 g/mol  logS: -4.39479  SlogP: 2.633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12552  Sterimol/B1: 3.41553  Sterimol/B2: 3.58208  Sterimol/B3: 4.14128
  Sterimol/B4: 10.5059  Sterimol/L: 15.9314 
 
 Surface and Volume Properties
  Accessible surface: 638.835  Positive charged surface: 359.652  Negative charged surface: 279.183  Volume: 338.75
  Hydrophobic surface: 397.167  Hydrophilic surface: 241.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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: 1
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Ions/Tautomers related molecules: no related molecules available.