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CHEMBRIDGE-ZINC01140894

 MMsINC code: MMs00669805
Type: Neutral
Formula: C19H14N4O4
SMILES:   O=C(Nc1ccncc1)c1ccccc1NC(=O)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C19H14N4O4/c24-18(13-4-3-5-15(12-13)23(26)27)22-17-7-2-1-6-16(17)19(25)21-14-8-10-20-11-9-14/h1-12H,(H,22,24)(H,20,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.345 g/mol  logS: -4.85695  SlogP: 3.4944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226715  Sterimol/B1: 2.76503  Sterimol/B2: 2.94908  Sterimol/B3: 3.01899
  Sterimol/B4: 9.99555  Sterimol/L: 17.0652 
 
 Surface and Volume Properties
  Accessible surface: 598.817  Positive charged surface: 319.306  Negative charged surface: 279.512  Volume: 322
  Hydrophobic surface: 443.824  Hydrophilic surface: 154.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.