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PUBCHEM-ZINC05608231

 MMsINC code: MMs03323368
Type: Neutral
Formula: C18H17BrN4O2
SMILES:   BrC=1C=Cc2n(C=1)c(C(=O)N\N=C\c1ccccc1OCC)c(n2)C
InChI:   InChI=1/C18H17BrN4O2/c1-3-25-15-7-5-4-6-13(15)10-20-22-18(24)17-12(2)21-16-9-8-14(19)11-23(16)17/h4-11H,3H2,1-2H3,(H,22,24)/b20-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.7019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.264 g/mol  logS: -4.77197  SlogP: 3.68312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148629  Sterimol/B1: 2.316  Sterimol/B2: 4.29608  Sterimol/B3: 6.56751
  Sterimol/B4: 7.62659  Sterimol/L: 16.7859 
 
 Surface and Volume Properties
  Accessible surface: 631.55  Positive charged surface: 344.777  Negative charged surface: 286.774  Volume: 341.375
  Hydrophobic surface: 541.495  Hydrophilic surface: 90.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.