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NCID-ZINC05822708

 MMsINC code: MMs02502615
Type: Neutral
Formula: C24H22Br2N4O3
SMILES:   Brc1nc(Br)nc2n(cnc12)C1OC(COc2ccc(cc2)C)C(Oc2ccc(cc2)C)C1
InChI:   InChI=1/C24H22Br2N4O3/c1-14-3-7-16(8-4-14)31-12-19-18(32-17-9-5-15(2)6-10-17)11-20(33-19)30-13-27-21-22(25)28-24(26)29-23(21)30/h3-10,13,18-20H,11-12H2,1-2H3/t18-,19+,20-/m1/s1

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Potential Energy
Epot(MMFF94)=112.337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 574.273 g/mol  logS: -9.47099  SlogP: 5.87774  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.103111  Sterimol/B1: 4.8804  Sterimol/B2: 5.27608  Sterimol/B3: 8.09415
  Sterimol/B4: 9.36324  Sterimol/L: 17.5743 
 
 Surface and Volume Properties
  Accessible surface: 828.552  Positive charged surface: 402.326  Negative charged surface: 426.226  Volume: 457.375
  Hydrophobic surface: 762.603  Hydrophilic surface: 65.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.