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ENAMINE-ZINC03520413

 MMsINC code: MMs01488486
Type: Neutral
Formula: C14H11BrN4O
SMILES:   Brc1ccc(cc1)COc1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C14H11BrN4O/c15-12-3-1-11(2-4-12)9-20-14-7-5-13(6-8-14)19-10-16-17-18-19/h1-8,10H,9H2

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Potential Energy
Epot(MMFF94)=70.4775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.173 g/mol  logS: -3.962  SlogP: 3.2702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494215  Sterimol/B1: 2.41989  Sterimol/B2: 3.26948  Sterimol/B3: 4.2721
  Sterimol/B4: 4.81683  Sterimol/L: 18.3697 
 
 Surface and Volume Properties
  Accessible surface: 519.57  Positive charged surface: 204.967  Negative charged surface: 280.495  Volume: 267.375
  Hydrophobic surface: 463.585  Hydrophilic surface: 55.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.