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CHEMBRIDGE-ZINC04794811

 MMsINC code: MMs00786880
Type: Neutral
Formula: C20H16N4O4
SMILES:   O(CC)C(=O)/C(=C\c1[nH]c2c(cccc2)c1Nc1ccc([N+](=O)[O-])cc1)/C
#N
InChI:   InChI=1/C20H16N4O4/c1-2-28-20(25)13(12-21)11-18-19(16-5-3-4-6-17(16)23-18)22-14-7-9-15(10-8-14)24(26)27/h3-11,22-23H,2H2,1H3/b13-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.372 g/mol  logS: -5.83997  SlogP: 4.28978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777141  Sterimol/B1: 4.16522  Sterimol/B2: 4.22167  Sterimol/B3: 6.28103
  Sterimol/B4: 7.87482  Sterimol/L: 16.0002 
 
 Surface and Volume Properties
  Accessible surface: 641.463  Positive charged surface: 329.97  Negative charged surface: 308.318  Volume: 340.75
  Hydrophobic surface: 417.452  Hydrophilic surface: 224.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.