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CHEMBLOCK-ZINC04008424

 MMsINC code: MMs00541466
Type: Neutral
Formula: C14H9N3O4
SMILES:   O=C1N(c2ccc([N+](=O)[O-])cc2C)C(=O)c2ncccc12
InChI:   InChI=1/C14H9N3O4/c1-8-7-9(17(20)21)4-5-11(8)16-13(18)10-3-2-6-15-12(10)14(16)19/h2-7H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.243 g/mol  logS: -3.60407  SlogP: 2.09882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0829789  Sterimol/B1: 2.21604  Sterimol/B2: 3.89686  Sterimol/B3: 4.09422
  Sterimol/B4: 6.18733  Sterimol/L: 15.122 
 
 Surface and Volume Properties
  Accessible surface: 469.793  Positive charged surface: 214.748  Negative charged surface: 255.046  Volume: 240.875
  Hydrophobic surface: 294.457  Hydrophilic surface: 175.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.