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PUBCHEM-ZINC02047503

 MMsINC code: MMs02865416
Type: Neutral
Formula: C21H16Cl2N4O2
SMILES:   Clc1cccc(Cl)c1C1=Cc2c(nc(nc2)Nc2cc(ccc2)CO)N(C)C1=O
InChI:   InChI=1/C21H16Cl2N4O2/c1-27-19-13(9-15(20(27)29)18-16(22)6-3-7-17(18)23)10-24-21(26-19)25-14-5-2-4-12(8-14)11-28/h2-10,28H,11H2,1H3,(H,24,25,26)

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Potential Energy
Epot(MMFF94)=74.5528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.291 g/mol  logS: -6.56247  SlogP: 4.8027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530679  Sterimol/B1: 2.16268  Sterimol/B2: 3.47545  Sterimol/B3: 5.72245
  Sterimol/B4: 8.2886  Sterimol/L: 18.1922 
 
 Surface and Volume Properties
  Accessible surface: 665.334  Positive charged surface: 386.333  Negative charged surface: 279.001  Volume: 368.5
  Hydrophobic surface: 529.551  Hydrophilic surface: 135.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.