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PUBCHEM-ZINC05816727

 MMsINC code: MMs03395820
Type: Neutral
Formula: C15H13BrN2O2
SMILES:   Brc1ccc(cc1)C(=O)N\N=C(/C)\c1ccc(O)cc1
InChI:   InChI=1/C15H13BrN2O2/c1-10(11-4-8-14(19)9-5-11)17-18-15(20)12-2-6-13(16)7-3-12/h2-9,19H,1H3,(H,18,20)/b17-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.4939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.185 g/mol  logS: -4.57275  SlogP: 3.3087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03818  Sterimol/B1: 2.39577  Sterimol/B2: 2.83035  Sterimol/B3: 2.9081
  Sterimol/B4: 8.26853  Sterimol/L: 14.2287 
 
 Surface and Volume Properties
  Accessible surface: 526.101  Positive charged surface: 242.311  Negative charged surface: 283.79  Volume: 275.75
  Hydrophobic surface: 415.436  Hydrophilic surface: 110.665
 
 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.