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CHEMDIV-ZINC00756717

 MMsINC code: MMs00858633
Type: Neutral
Formula: C18H14BrN5O
SMILES:   Brc1ccc(Nc2ncnc3n(ncc23)-c2ccc(OC)cc2)cc1
InChI:   InChI=1/C18H14BrN5O/c1-25-15-8-6-14(7-9-15)24-18-16(10-22-24)17(20-11-21-18)23-13-4-2-12(19)3-5-13/h2-11H,1H3,(H,20,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.89 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.248 g/mol  logS: -6.12518  SlogP: 4.3302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221108  Sterimol/B1: 2.54902  Sterimol/B2: 2.86362  Sterimol/B3: 3.32556
  Sterimol/B4: 6.06374  Sterimol/L: 20.4238 
 
 Surface and Volume Properties
  Accessible surface: 603.335  Positive charged surface: 348.303  Negative charged surface: 249.762  Volume: 330
  Hydrophobic surface: 521.699  Hydrophilic surface: 81.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.