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CHEMBLOCK-ZINC01085671

 MMsINC code: MMs00515663
Type: Neutral
Formula: C21H13N3O5
SMILES:   O=C1N(C(=O)c2c1cc(NC(=O)c1cc([N+](=O)[O-])ccc1)cc2)c1ccccc1
InChI:   InChI=1/C21H13N3O5/c25-19(13-5-4-8-16(11-13)24(28)29)22-14-9-10-17-18(12-14)21(27)23(20(17)26)15-6-2-1-3-7-15/h1-12H,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.351 g/mol  logS: -6.51881  SlogP: 3.6477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0101985  Sterimol/B1: 2.80432  Sterimol/B2: 3.06707  Sterimol/B3: 3.8262
  Sterimol/B4: 4.93774  Sterimol/L: 21.413 
 
 Surface and Volume Properties
  Accessible surface: 619.295  Positive charged surface: 280.246  Negative charged surface: 339.048  Volume: 335.25
  Hydrophobic surface: 429.312  Hydrophilic surface: 189.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.