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CHEMBLOCK-ZINC03092726

 MMsINC code: MMs00536247
Type: Neutral
Formula: C14H8N2O5
SMILES:   O=C1c2cc([N+](=O)[O-])c(cc2-c2c1cc([N+](=O)[O-])cc2)C
InChI:   InChI=1/C14H8N2O5/c1-7-4-10-9-3-2-8(15(18)19)5-11(9)14(17)12(10)6-13(7)16(20)21/h2-6H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.227 g/mol  logS: -5.9795  SlogP: 3.02282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00697691  Sterimol/B1: 2.39988  Sterimol/B2: 2.4205  Sterimol/B3: 2.50506
  Sterimol/B4: 6.53302  Sterimol/L: 14.9212 
 
 Surface and Volume Properties
  Accessible surface: 452.268  Positive charged surface: 161.334  Negative charged surface: 280.279  Volume: 232.875
  Hydrophobic surface: 253.5  Hydrophilic surface: 198.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.