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CHEMBLOCK-ZINC00297542

 MMsINC code: MMs00504038
Type: Neutral
Formula: C14H11BrN2O2
SMILES:   Brc1cc(\C=N\c2ccccc2C(=O)N)c(O)cc1
InChI:   InChI=1/C14H11BrN2O2/c15-10-5-6-13(18)9(7-10)8-17-12-4-2-1-3-11(12)14(16)19/h1-8,18H,(H2,16,19)/b17-8+

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Potential Energy
Epot(MMFF94)=75.0632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.158 g/mol  logS: -4.29018  SlogP: 3.0042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583072  Sterimol/B1: 3.20548  Sterimol/B2: 3.38594  Sterimol/B3: 3.89062
  Sterimol/B4: 6.25109  Sterimol/L: 14.6239 
 
 Surface and Volume Properties
  Accessible surface: 498.701  Positive charged surface: 253.14  Negative charged surface: 245.561  Volume: 258.375
  Hydrophobic surface: 367.109  Hydrophilic surface: 131.592
 
 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.