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SIAL-ZINC05316204

 MMsINC code: MMs03929145
Type: Neutral
Formula: C24H19N7O6
SMILES:   Oc1nc2cc([N+](=O)[O-])ccc2nc1/C(=N\NC(=O)c1ccncc1)/C(O)c1ccc
(NC(=O)C)cc1
InChI:   InChI=1/C24H19N7O6/c1-13(32)26-16-4-2-14(3-5-16)22(33)20(29-30-23(34)15-8-10-25-11-9-15)21-24(35)28-19-12-17(31(36)37)6-7-18(19)27-21/h2-12,22,33H,1H3,(H,26,32)(H,28,35)(H,30,34)/b29-20-/t22-/m0/s1

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Potential Energy
Epot(MMFF94)=200.022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 501.459 g/mol  logS: -4.54528  SlogP: 2.5602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679916  Sterimol/B1: 2.22308  Sterimol/B2: 2.73295  Sterimol/B3: 5.31674
  Sterimol/B4: 12.9201  Sterimol/L: 19.3215 
 
 Surface and Volume Properties
  Accessible surface: 746.454  Positive charged surface: 399.337  Negative charged surface: 347.117  Volume: 429
  Hydrophobic surface: 436.72  Hydrophilic surface: 309.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.