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CHEMBRIDGE-ZINC00683821

MMsINC code: MMs00640321

Type: Neutral
Formula: C15H11BrFN5O
SMILES:   Brc1ccccc1NC(=O)Cn1nc(nn1)-c1ccccc1F
InChI:   InChI=1/C15H11BrFN5O/c16-11-6-2-4-8-13(11)18-14(23)9-22-20-15(19-21-22)10-5-1-3-7-12(10)17/h1-8H,9H2,(H,18,23)

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Potential Energy
Epot(MMFF94)=76.9414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.189 g/mol  logS: -5.29693  SlogP: 3.1468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496932  Sterimol/B1: 2.42174  Sterimol/B2: 3.52616  Sterimol/B3: 5.08504
  Sterimol/B4: 5.60787  Sterimol/L: 17.3275 
 
 Surface and Volume Properties
  Accessible surface: 566.159  Positive charged surface: 252.219  Negative charged surface: 313.94  Volume: 291.375
  Hydrophobic surface: 474.566  Hydrophilic surface: 91.593
 
 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.