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IFLAB-ZINC00955765

 MMsINC code: MMs01982232
Type: Neutral
Formula: C19H16BrN5O
SMILES:   Brc1cc2c(ncnc2NC=2C(=O)N(N(C)C=2C)c2ccccc2)cc1
InChI:   InChI=1/C19H16BrN5O/c1-12-17(19(26)25(24(12)2)14-6-4-3-5-7-14)23-18-15-10-13(20)8-9-16(15)21-11-22-18/h3-11H,1-2H3,(H,21,22,23)

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Potential Energy
Epot(MMFF94)=124.879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.275 g/mol  logS: -5.78896  SlogP: 3.9293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590364  Sterimol/B1: 2.29768  Sterimol/B2: 2.75126  Sterimol/B3: 5.17564
  Sterimol/B4: 8.21741  Sterimol/L: 16.9302 
 
 Surface and Volume Properties
  Accessible surface: 617.618  Positive charged surface: 328.425  Negative charged surface: 283.779  Volume: 344.875
  Hydrophobic surface: 518.79  Hydrophilic surface: 98.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.