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CHEMBLOCK-ZINC04625128

 MMsINC code: MMs00564886
Type: Neutral
Formula: C20H14N4O4
SMILES:   O(c1cc(NC(=O)c2cc([N+](=O)[O-])cc3c2[nH]nc3)ccc1)c1ccccc1
InChI:   InChI=1/C20H14N4O4/c25-20(18-11-15(24(26)27)9-13-12-21-23-19(13)18)22-14-5-4-8-17(10-14)28-16-6-2-1-3-7-16/h1-12H,(H,21,23)(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.356 g/mol  logS: -6.21053  SlogP: 4.5157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408856  Sterimol/B1: 3.1333  Sterimol/B2: 3.83756  Sterimol/B3: 4.73905
  Sterimol/B4: 7.55751  Sterimol/L: 17.2666 
 
 Surface and Volume Properties
  Accessible surface: 615.049  Positive charged surface: 309.47  Negative charged surface: 298.776  Volume: 330.25
  Hydrophobic surface: 452.948  Hydrophilic surface: 162.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.