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PUBCHEM-ZINC00987199

 MMsINC code: MMs02750162
Type: Neutral
Formula: C21H17BrN4O3
SMILES:   Brc1ccc(cc1)-c1n[nH]c2OC(N)=C(C#N)C(c12)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C21H17BrN4O3/c1-27-15-8-5-12(9-16(15)28-2)17-14(10-23)20(24)29-21-18(17)19(25-26-21)11-3-6-13(22)7-4-11/h3-9,17H,24H2,1-2H3,(H,25,26)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=114.775 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: 0.394389  Sterimol/B1: 2.3169  Sterimol/B2: 2.38212  Sterimol/B3: 7.37622
  Sterimol/B4: 9.85654  Sterimol/L: 14.6296 
 
 Surface and Volume Properties
  Accessible surface: 628.841  Positive charged surface: 357.393  Negative charged surface: 271.448  Volume: 375.625
  Hydrophobic surface: 429.801  Hydrophilic surface: 199.04
 
 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.