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NCID-ZINC01631443

 MMsINC code: MMs02276408
Type: Neutral
Formula: C19H13N5O7
SMILES:   O=C(C)c1cc(NC(=O)C(=O)C([N+](=O)[O-])c2nc3cc([N+](=O)[O-])cc
c3nc2)ccc1
InChI:   InChI=1/C19H13N5O7/c1-10(25)11-3-2-4-12(7-11)21-19(27)18(26)17(24(30)31)16-9-20-14-6-5-13(23(28)29)8-15(14)22-16/h2-9,17H,1H3,(H,21,27)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.35 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.341 g/mol  logS: -5.00155  SlogP: 2.3617  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.115913  Sterimol/B1: 3.21806  Sterimol/B2: 4.73881  Sterimol/B3: 5.92325
  Sterimol/B4: 8.29735  Sterimol/L: 15.94 
 
 Surface and Volume Properties
  Accessible surface: 642.983  Positive charged surface: 283.703  Negative charged surface: 359.28  Volume: 344.625
  Hydrophobic surface: 357.363  Hydrophilic surface: 285.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules: no related molecules available.