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PUBCHEM-ZINC00956706

 MMsINC code: MMs02744305
Type: Neutral
Formula: C22H16Cl2N4O2
SMILES:   Clc1cc(Cl)ccc1C1NC(=O)NC(=C1C(=O)Nc1ncccc1)c1ccccc1
InChI:   InChI=1/C22H16Cl2N4O2/c23-14-9-10-15(16(24)12-14)20-18(21(29)26-17-8-4-5-11-25-17)19(27-22(30)28-20)13-6-2-1-3-7-13/h1-12,20H,(H,25,26,29)(H2,27,28,30)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.3969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.302 g/mol  logS: -6.38806  SlogP: 4.8878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222103  Sterimol/B1: 2.78966  Sterimol/B2: 3.66776  Sterimol/B3: 4.90808
  Sterimol/B4: 8.71719  Sterimol/L: 12.5821 
 
 Surface and Volume Properties
  Accessible surface: 632.748  Positive charged surface: 318.98  Negative charged surface: 313.768  Volume: 378.125
  Hydrophobic surface: 512.477  Hydrophilic surface: 120.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.