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NCID-ZINC04366506

 MMsINC code: MMs02384264
Type: Neutral
Formula: C20H14ClN3O3
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(Nc3ccc([N+](=O)[O-])cc3)c2cc1
InChI:   InChI=1/C20H14ClN3O3/c1-27-15-7-9-18-17(11-15)20(16-8-2-12(21)10-19(16)23-18)22-13-3-5-14(6-4-13)24(25)26/h2-11H,1H3,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.803 g/mol  logS: -7.01532  SlogP: 5.7018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137867  Sterimol/B1: 3.03362  Sterimol/B2: 3.82117  Sterimol/B3: 4.60121
  Sterimol/B4: 11.182  Sterimol/L: 14.0175 
 
 Surface and Volume Properties
  Accessible surface: 592.13  Positive charged surface: 286.415  Negative charged surface: 301.211  Volume: 331.75
  Hydrophobic surface: 460.069  Hydrophilic surface: 132.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.