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CHEMSTAR-ZINC04018283

 MMsINC code: MMs01088579
Type: Neutral
Formula: C19H20N4O8
SMILES:   O(C(=O)C(NC(=O)C(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CO)Cc1c
cccc1)C
InChI:   InChI=1/C19H20N4O8/c1-31-19(26)15(9-12-5-3-2-4-6-12)21-18(25)16(11-24)20-14-8-7-13(22(27)28)10-17(14)23(29)30/h2-8,10,15-16,20,24H,9,11H2,1H3,(H,21,25)/t15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.389 g/mol  logS: -4.96937  SlogP: 1.17627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110151  Sterimol/B1: 1.969  Sterimol/B2: 4.04393  Sterimol/B3: 5.24865
  Sterimol/B4: 10.9924  Sterimol/L: 16.9338 
 
 Surface and Volume Properties
  Accessible surface: 669.753  Positive charged surface: 350.394  Negative charged surface: 319.359  Volume: 372
  Hydrophobic surface: 422.258  Hydrophilic surface: 247.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.