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CHEMBLOCK-ZINC00099925

 MMsINC code: MMs00497643
Type: Neutral
Formula: C14H9N3O4
SMILES:   O=C1N(c2cccc([N+](=O)[O-])c2C)C(=O)c2ncccc12
InChI:   InChI=1/C14H9N3O4/c1-8-10(5-2-6-11(8)17(20)21)16-13(18)9-4-3-7-15-12(9)14(16)19/h2-7H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.464 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: 0.0936515  Sterimol/B1: 2.40505  Sterimol/B2: 3.97307  Sterimol/B3: 4.01867
  Sterimol/B4: 6.44501  Sterimol/L: 14.378 
 
 Surface and Volume Properties
  Accessible surface: 458.642  Positive charged surface: 214.385  Negative charged surface: 244.257  Volume: 239.875
  Hydrophobic surface: 291.423  Hydrophilic surface: 167.219
 
 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.