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CHEMBLOCK-ZINC01440521

 MMsINC code: MMs00526460
Type: Neutral
Formula: C13H12N2O4
SMILES:   O(c1cc(OC)c([N+](=O)[O-])cc1)c1ccc(N)cc1
InChI:   InChI=1/C13H12N2O4/c1-18-13-8-11(6-7-12(13)15(16)17)19-10-4-2-9(14)3-5-10/h2-8H,14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.249 g/mol  logS: -3.72908  SlogP: 2.9779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703946  Sterimol/B1: 1.969  Sterimol/B2: 3.62764  Sterimol/B3: 3.6316
  Sterimol/B4: 7.15948  Sterimol/L: 14.6194 
 
 Surface and Volume Properties
  Accessible surface: 476.874  Positive charged surface: 283.021  Negative charged surface: 193.853  Volume: 232.75
  Hydrophobic surface: 334.685  Hydrophilic surface: 142.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.