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IFLAB-ZINC04033087

 MMsINC code: MMs02008229
Type: Neutral
Formula: C20H15ClN4O
SMILES:   Clc1ccc(cc1)C(=O)Nc1cc(ccc1C)-c1nc2n(c1)C=CC=N2
InChI:   InChI=1/C20H15ClN4O/c1-13-3-4-15(18-12-25-10-2-9-22-20(25)24-18)11-17(13)23-19(26)14-5-7-16(21)8-6-14/h2-12H,1H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.82 g/mol  logS: -6.32303  SlogP: 4.95082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010393  Sterimol/B1: 2.38161  Sterimol/B2: 2.57379  Sterimol/B3: 2.76499
  Sterimol/B4: 9.1465  Sterimol/L: 18.9581 
 
 Surface and Volume Properties
  Accessible surface: 612.493  Positive charged surface: 310.944  Negative charged surface: 301.549  Volume: 329.75
  Hydrophobic surface: 494.465  Hydrophilic surface: 118.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.