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PUBCHEM-ZINC00959031

 MMsINC code: MMs02744383
Type: Neutral
Formula: C20H18BrN5O2
SMILES:   Brc1cc(C2n3ncnc3NC(C)=C2C(=O)Nc2ccccc2)c(OC)cc1
InChI:   InChI=1/C20H18BrN5O2/c1-12-17(19(27)25-14-6-4-3-5-7-14)18(26-20(24-12)22-11-23-26)15-10-13(21)8-9-16(15)28-2/h3-11,18H,1-2H3,(H,25,27)(H,22,23,24)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=95.6589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.301 g/mol  logS: -5.91785  SlogP: 4.0723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233308  Sterimol/B1: 2.46144  Sterimol/B2: 3.8591  Sterimol/B3: 6.67585
  Sterimol/B4: 9.64939  Sterimol/L: 15.7295 
 
 Surface and Volume Properties
  Accessible surface: 632.19  Positive charged surface: 350.672  Negative charged surface: 281.518  Volume: 368.625
  Hydrophobic surface: 499.663  Hydrophilic surface: 132.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.