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PUBCHEM-ZINC00984709

 MMsINC code: MMs02749669
Type: Neutral
Formula: C20H13ClN4O4
SMILES:   Clc1cc(C(=O)c2cc3c(nc2)n(nc3C)-c2ccc([N+](=O)[O-])cc2)c(O)cc
1
InChI:   InChI=1/C20H13ClN4O4/c1-11-16-8-12(19(27)17-9-13(21)2-7-18(17)26)10-22-20(16)24(23-11)14-3-5-15(6-4-14)25(28)29/h2-10,26H,1H3

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Potential Energy
Epot(MMFF94)=135.8 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.801 g/mol  logS: -6.91316  SlogP: 4.22712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536609  Sterimol/B1: 2.34907  Sterimol/B2: 4.02183  Sterimol/B3: 4.79559
  Sterimol/B4: 8.20109  Sterimol/L: 19.1068 
 
 Surface and Volume Properties
  Accessible surface: 640.042  Positive charged surface: 287.364  Negative charged surface: 347.443  Volume: 347.5
  Hydrophobic surface: 471.007  Hydrophilic surface: 169.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.