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MDPI-ZINC03846901

 MMsINC code: MMs02180372
Type: Neutral
Formula: C21H21N6O4+
SMILES:   Oc1c(N=Nc2cc([N+](C)(C)C)ccc2)c(O)ccc1N=Nc1cc([N+](=O)[O-])c
cc1
InChI:   InChI=1/C21H20N6O4/c1-27(2,3)17-9-5-7-15(13-17)23-25-20-19(28)11-10-18(21(20)29)24-22-14-6-4-8-16(12-14)26(30)31/h4-13H,1-3H3,(H-,22,23,28,29)/p+1

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Potential Energy
Epot(MMFF94)=161.894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.437 g/mol  logS: -5.03384  SlogP: 6.0335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0108882  Sterimol/B1: 3.5353  Sterimol/B2: 3.61103  Sterimol/B3: 4.26808
  Sterimol/B4: 5.93235  Sterimol/L: 23.0934 
 
 Surface and Volume Properties
  Accessible surface: 713.167  Positive charged surface: 437.567  Negative charged surface: 275.6  Volume: 383.125
  Hydrophobic surface: 500.673  Hydrophilic surface: 212.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.