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ENAMINE-ZINC03477210

 MMsINC code: MMs01464031
Type: Neutral
Formula: C15H13BrN2O
SMILES:   Brc1cc(cnc1)C(=O)N1CCc2c(C1)cccc2
InChI:   InChI=1/C15H13BrN2O/c16-14-7-13(8-17-9-14)15(19)18-6-5-11-3-1-2-4-12(11)10-18/h1-4,7-9H,5-6,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.186 g/mol  logS: -3.20904  SlogP: 3.30897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103457  Sterimol/B1: 3.50052  Sterimol/B2: 3.6035  Sterimol/B3: 4.17592
  Sterimol/B4: 5.93805  Sterimol/L: 14.4424 
 
 Surface and Volume Properties
  Accessible surface: 492.436  Positive charged surface: 263.751  Negative charged surface: 228.686  Volume: 262.5
  Hydrophobic surface: 442.566  Hydrophilic surface: 49.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.