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KEYORGANICS-ZINC01384940

 MMsINC code: MMs02095590
Type: Neutral
Formula: C20H16Cl2N4O
SMILES:   Clc1ccc(-n2nc(cc2-c2c(nn(c2O)-c2ccc(Cl)cc2)C)C)cc1
InChI:   InChI=1/C20H16Cl2N4O/c1-12-11-18(25(23-12)16-7-3-14(21)4-8-16)19-13(2)24-26(20(19)27)17-9-5-15(22)6-10-17/h3-11,27H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.281 g/mol  logS: -6.13255  SlogP: 5.35424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151194  Sterimol/B1: 3.17693  Sterimol/B2: 4.28768  Sterimol/B3: 5.13303
  Sterimol/B4: 8.64106  Sterimol/L: 16.8902 
 
 Surface and Volume Properties
  Accessible surface: 636.64  Positive charged surface: 280.375  Negative charged surface: 356.265  Volume: 355.625
  Hydrophobic surface: 597.649  Hydrophilic surface: 38.991
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.