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NCID-ZINC01665614

 MMsINC code: MMs02301754
Type: Neutral
Formula: C20H16BrN3O2
SMILES:   Brc1ccc(cc1)C(=O)\C=C\C(=O)Nc1cc2c(nc(cc2N)C)cc1
InChI:   InChI=1/C20H16BrN3O2/c1-12-10-17(22)16-11-15(6-7-18(16)23-12)24-20(26)9-8-19(25)13-2-4-14(21)5-3-13/h2-11H,1H3,(H2,22,23)(H,24,26)/b9-8+

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Potential Energy
Epot(MMFF94)=100.454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.271 g/mol  logS: -5.90524  SlogP: 4.26552  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0129867  Sterimol/B1: 2.60346  Sterimol/B2: 2.82037  Sterimol/B3: 3.31823
  Sterimol/B4: 6.0929  Sterimol/L: 21.5264 
 
 Surface and Volume Properties
  Accessible surface: 653.211  Positive charged surface: 312.97  Negative charged surface: 333.989  Volume: 346.625
  Hydrophobic surface: 501.286  Hydrophilic surface: 151.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.