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PUBCHEM-ZINC02840909

 MMsINC code: MMs02935180
Type: Neutral
Formula: C21H17BrN4O3
SMILES:   Brc1cc(C2c3c(OC(N)=C2C#N)n[nH]c3-c2ccc(OCC)cc2)c(O)cc1
InChI:   InChI=1/C21H17BrN4O3/c1-2-28-13-6-3-11(4-7-13)19-18-17(14-9-12(22)5-8-16(14)27)15(10-23)20(24)29-21(18)26-25-19/h3-9,17,27H,2,24H2,1H3,(H,25,26)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=88.2382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.296 g/mol  logS: -6.53596  SlogP: 4.16168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149204  Sterimol/B1: 4.37638  Sterimol/B2: 5.34073  Sterimol/B3: 5.46716
  Sterimol/B4: 6.26772  Sterimol/L: 16.7739 
 
 Surface and Volume Properties
  Accessible surface: 643.828  Positive charged surface: 333.536  Negative charged surface: 310.292  Volume: 375.375
  Hydrophobic surface: 404.128  Hydrophilic surface: 239.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.