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NANOSIN-ZINC04737657

 MMsINC code: MMs02210072
Type: Neutral
Formula: C17H13BrN6O
SMILES:   Brc1cc2c(n(c3nc(nnc23)N\N=C/c2ccccc2O)C)cc1
InChI:   InChI=1/C17H13BrN6O/c1-24-13-7-6-11(18)8-12(13)15-16(24)20-17(23-21-15)22-19-9-10-4-2-3-5-14(10)25/h2-9,25H,1H3,(H,20,22,23)/b19-9-

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Potential Energy
Epot(MMFF94)=124.294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.236 g/mol  logS: -5.99666  SlogP: 3.7898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017852  Sterimol/B1: 2.01004  Sterimol/B2: 2.56841  Sterimol/B3: 3.55454
  Sterimol/B4: 6.92862  Sterimol/L: 18.686 
 
 Surface and Volume Properties
  Accessible surface: 603.575  Positive charged surface: 315.925  Negative charged surface: 281.897  Volume: 321.625
  Hydrophobic surface: 450.786  Hydrophilic surface: 152.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.