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ENAMINE-ZINC06509882

 MMsINC code: MMs01666322
Type: Neutral
Formula: C16H18BrN5O
SMILES:   Brc1cc(\C=N\CCCCCc2n[nH]c(N)c2C#N)c(O)cc1
InChI:   InChI=1/C16H18BrN5O/c17-12-5-6-15(23)11(8-12)10-20-7-3-1-2-4-14-13(9-18)16(19)22-21-14/h5-6,8,10,23H,1-4,7H2,(H3,19,21,22)/b20-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.258 g/mol  logS: -3.62091  SlogP: 3.16355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055896  Sterimol/B1: 3.21752  Sterimol/B2: 3.36541  Sterimol/B3: 4.93758
  Sterimol/B4: 5.12613  Sterimol/L: 19.9361 
 
 Surface and Volume Properties
  Accessible surface: 633.714  Positive charged surface: 374.238  Negative charged surface: 259.476  Volume: 323.875
  Hydrophobic surface: 403.11  Hydrophilic surface: 230.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.