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PUBCHEM-ZINC06014773

 MMsINC code: MMs03488956
Type: Neutral
Formula: C16H11Br2N5O
SMILES:   Brc1cc(Br)cc(\C=C(\C#N)/c2[nH]nc(N)c2C#N)c1OCC=C
InChI:   InChI=1/C16H11Br2N5O/c1-2-3-24-15-9(5-11(17)6-13(15)18)4-10(7-19)14-12(8-20)16(21)23-22-14/h2,4-6H,1,3H2,(H3,21,22,23)/b10-4-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.106 g/mol  logS: -5.71854  SlogP: 4.01757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132195  Sterimol/B1: 3.27712  Sterimol/B2: 4.42455  Sterimol/B3: 5.00123
  Sterimol/B4: 7.51251  Sterimol/L: 14.0955 
 
 Surface and Volume Properties
  Accessible surface: 589.629  Positive charged surface: 226.578  Negative charged surface: 363.052  Volume: 333
  Hydrophobic surface: 289.642  Hydrophilic surface: 299.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.