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CHEMBRIDGE-ZINC00626700

 MMsINC code: MMs00636759
Type: Neutral
Formula: C21H16Br2N4O
SMILES:   Brc1cc2c3cc(Br)ccc3n(c2cc1)CC(O)Cn1nnc2c1cccc2
InChI:   InChI=1/C21H16Br2N4O/c22-13-5-7-19-16(9-13)17-10-14(23)6-8-20(17)26(19)11-15(28)12-27-21-4-2-1-3-18(21)24-25-27/h1-10,15,28H,11-12H2/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=75.1219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.194 g/mol  logS: -6.85384  SlogP: 5.6581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855036  Sterimol/B1: 2.67922  Sterimol/B2: 4.94576  Sterimol/B3: 6.40357
  Sterimol/B4: 6.48495  Sterimol/L: 16.6761 
 
 Surface and Volume Properties
  Accessible surface: 666.616  Positive charged surface: 243.025  Negative charged surface: 412.175  Volume: 385.125
  Hydrophobic surface: 589.214  Hydrophilic surface: 77.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.