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ASINEX-ZINC00873016

 MMsINC code: MMs00202599
Type: Neutral
Formula: C21H13N3O5
SMILES:   O=C1N(C(=O)c2c1cc(NC(=O)c1ccc([N+](=O)[O-])cc1)cc2)c1ccccc1
InChI:   InChI=1/C21H13N3O5/c25-19(13-6-9-16(10-7-13)24(28)29)22-14-8-11-17-18(12-14)21(27)23(20(17)26)15-4-2-1-3-5-15/h1-12H,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.838 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: 0.0075556  Sterimol/B1: 2.56978  Sterimol/B2: 2.80928  Sterimol/B3: 3.52055
  Sterimol/B4: 5.33548  Sterimol/L: 21.7097 
 
 Surface and Volume Properties
  Accessible surface: 616.479  Positive charged surface: 279.754  Negative charged surface: 336.725  Volume: 334.5
  Hydrophobic surface: 428.374  Hydrophilic surface: 188.105
 
 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.