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NCID-ZINC05954823

 MMsINC code: MMs02512889
Type: Ionized
Formula: C20H18N3O5+
SMILES:   O=C/1/C(/C[NH+](C\C\1=C\c1ccccc1[N+](=O)[O-])C)=C\c1ccccc1[N
+](=O)[O-]
InChI:   InChI=1/C20H17N3O5/c1-21-12-16(10-14-6-2-4-8-18(14)22(25)26)20(24)17(13-21)11-15-7-3-5-9-19(15)23(27)28/h2-11H,12-13H2,1H3/p+1/b16-10+,17-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.38 g/mol  logS: -6.09131  SlogP: 2.0674  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.139617  Sterimol/B1: 1.97299  Sterimol/B2: 3.85557  Sterimol/B3: 5.04989
  Sterimol/B4: 6.90433  Sterimol/L: 16.8711 
 
 Surface and Volume Properties
  Accessible surface: 598.554  Positive charged surface: 328.54  Negative charged surface: 270.014  Volume: 346.125
  Hydrophobic surface: 439.613  Hydrophilic surface: 158.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02512888
NCID-ZINC05954823