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PUBCHEM-ZINC02840861

 MMsINC code: MMs02935164
Type: Neutral
Formula: C21H17BrN4O3
SMILES:   Brc1ccc(cc1)C1c2c(OC(N)=C1C#N)n[nH]c2-c1cc(OC)ccc1OC
InChI:   InChI=1/C21H17BrN4O3/c1-27-13-7-8-16(28-2)14(9-13)19-18-17(11-3-5-12(22)6-4-11)15(10-23)20(24)29-21(18)26-25-19/h3-9,17H,24H2,1-2H3,(H,25,26)/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.296 g/mol  logS: -6.62108  SlogP: 4.07458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2496  Sterimol/B1: 4.60487  Sterimol/B2: 5.33802  Sterimol/B3: 6.68762
  Sterimol/B4: 6.69852  Sterimol/L: 14.9252 
 
 Surface and Volume Properties
  Accessible surface: 634.833  Positive charged surface: 369.411  Negative charged surface: 265.423  Volume: 377.125
  Hydrophobic surface: 434.206  Hydrophilic surface: 200.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.