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ENAMINE-ZINC03559629

 MMsINC code: MMs01508246
Type: Neutral
Formula: C15H13BrN2O3
SMILES:   Brc1ccc(OC)cc1C(=O)NNC(=O)c1ccccc1
InChI:   InChI=1/C15H13BrN2O3/c1-21-11-7-8-13(16)12(9-11)15(20)18-17-14(19)10-5-3-2-4-6-10/h2-9H,1H3,(H,17,19)(H,18,20)

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Potential Energy
Epot(MMFF94)=96.5596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.184 g/mol  logS: -4.72417  SlogP: 2.5325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00231254  Sterimol/B1: 2.37487  Sterimol/B2: 2.37523  Sterimol/B3: 2.54187
  Sterimol/B4: 7.91965  Sterimol/L: 17.0525 
 
 Surface and Volume Properties
  Accessible surface: 539.861  Positive charged surface: 271.769  Negative charged surface: 268.092  Volume: 279.625
  Hydrophobic surface: 451.349  Hydrophilic surface: 88.512
 
 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.