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NCID-ZINC05854172

 MMsINC code: MMs02508417
Type: Neutral
Formula: C20H13Cl2N3O2
SMILES:   Clc1ccc(cc1)\C=C\C1=Nc2c(ccc(Cl)c2)C(=O)N1c1onc(c1)C
InChI:   InChI=1/C20H13Cl2N3O2/c1-12-10-19(27-24-12)25-18(9-4-13-2-5-14(21)6-3-13)23-17-11-15(22)7-8-16(17)20(25)26/h2-11H,1H3/b9-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.249 g/mol  logS: -6.92262  SlogP: 5.69362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209996  Sterimol/B1: 2.29525  Sterimol/B2: 2.57269  Sterimol/B3: 3.66728
  Sterimol/B4: 11.3633  Sterimol/L: 17.4695 
 
 Surface and Volume Properties
  Accessible surface: 630.886  Positive charged surface: 259.706  Negative charged surface: 371.181  Volume: 343
  Hydrophobic surface: 559.713  Hydrophilic surface: 71.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.