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CHEMBRIDGE-ZINC03913855

 MMsINC code: MMs00757747
Type: Neutral
Formula: C15H13BrN2O2
SMILES:   Brc1cc(C(=O)c2ccccc2)c(NC(=O)CN)cc1
InChI:   InChI=1/C15H13BrN2O2/c16-11-6-7-13(18-14(19)9-17)12(8-11)15(20)10-4-2-1-3-5-10/h1-8H,9,17H2,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.8099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.185 g/mol  logS: -4.44153  SlogP: 2.5773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185753  Sterimol/B1: 2.99417  Sterimol/B2: 5.17052  Sterimol/B3: 6.1148
  Sterimol/B4: 7.25231  Sterimol/L: 12.1889 
 
 Surface and Volume Properties
  Accessible surface: 515.167  Positive charged surface: 249.436  Negative charged surface: 265.731  Volume: 275.875
  Hydrophobic surface: 387.228  Hydrophilic surface: 127.939
 
 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


MMs00757748
CHEMBRIDGE-ZINC03913855