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ASINEX-ZINC00643829

 MMsINC code: MMs00144761
Type: Neutral
Formula: C21H17BrN4O2
SMILES:   Brc1cc(C2c3c(OC(N)=C2C#N)n[nH]c3C)c(OCc2ccccc2)cc1
InChI:   InChI=1/C21H17BrN4O2/c1-12-18-19(16(10-23)20(24)28-21(18)26-25-12)15-9-14(22)7-8-17(15)27-11-13-5-3-2-4-6-13/h2-9,19H,11,24H2,1H3,(H,25,26)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=89.5925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.297 g/mol  logS: -6.25681  SlogP: 4.5442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.317027  Sterimol/B1: 2.85649  Sterimol/B2: 3.1107  Sterimol/B3: 7.00404
  Sterimol/B4: 7.76312  Sterimol/L: 14.0742 
 
 Surface and Volume Properties
  Accessible surface: 632.679  Positive charged surface: 313.665  Negative charged surface: 319.014  Volume: 368.25
  Hydrophobic surface: 434.421  Hydrophilic surface: 198.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.