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NANOSIN-ZINC02029951

 MMsINC code: MMs02201965
Type: Neutral
Formula: C21H17N5O8
SMILES:   O(C)c1ccc(cc1[N+](=O)[O-])C(=O)Nc1nc(NC(=O)c2cc([N+](=O)[O-]
)c(OC)cc2)ccc1
InChI:   InChI=1/C21H17N5O8/c1-33-16-8-6-12(10-14(16)25(29)30)20(27)23-18-4-3-5-19(22-18)24-21(28)13-7-9-17(34-2)15(11-13)26(31)32/h3-11H,1-2H3,(H2,22,23,24,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.394 g/mol  logS: -6.37046  SlogP: 3.4198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00315106  Sterimol/B1: 2.42263  Sterimol/B2: 2.47212  Sterimol/B3: 4.64715
  Sterimol/B4: 8.82708  Sterimol/L: 21.384 
 
 Surface and Volume Properties
  Accessible surface: 717.737  Positive charged surface: 406.74  Negative charged surface: 310.998  Volume: 391.125
  Hydrophobic surface: 474.731  Hydrophilic surface: 243.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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.