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IBS-ZINC03064659

 MMsINC code: MMs01870391
Type: Neutral
Formula: C20H17BrN2O2
SMILES:   Brc1ccccc1NNC(=O)C(O)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C20H17BrN2O2/c21-17-13-7-8-14-18(17)22-23-19(24)20(25,15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,22,25H,(H,23,24)

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Potential Energy
Epot(MMFF94)=140.729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.272 g/mol  logS: -5.70791  SlogP: 4.1398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154486  Sterimol/B1: 2.10555  Sterimol/B2: 3.90882  Sterimol/B3: 4.71748
  Sterimol/B4: 8.97719  Sterimol/L: 15.7062 
 
 Surface and Volume Properties
  Accessible surface: 610.788  Positive charged surface: 278.417  Negative charged surface: 332.371  Volume: 339.25
  Hydrophobic surface: 559.505  Hydrophilic surface: 51.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.