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PUBCHEM-ZINC02020262

 MMsINC code: MMs02855673
Type: Neutral
Formula: C21H22BrN5O4
SMILES:   BrCC(=O)Nc1ccc(Oc2c(OC)cc(cc2OC)Cc2cnc(nc2N)N)cc1
InChI:   InChI=1/C21H22BrN5O4/c1-29-16-8-12(7-13-11-25-21(24)27-20(13)23)9-17(30-2)19(16)31-15-5-3-14(4-6-15)26-18(28)10-22/h3-6,8-9,11H,7,10H2,1-2H3,(H,26,28)(H4,23,24,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.342 g/mol  logS: -5.62452  SlogP: 3.37467  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0570452  Sterimol/B1: 2.33433  Sterimol/B2: 4.10018  Sterimol/B3: 4.23516
  Sterimol/B4: 9.50443  Sterimol/L: 21.988 
 
 Surface and Volume Properties
  Accessible surface: 732.576  Positive charged surface: 493.938  Negative charged surface: 238.638  Volume: 406.5
  Hydrophobic surface: 428.396  Hydrophilic surface: 304.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.