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ENAMINE-ZINC05442061

 MMsINC code: MMs01612633
Type: Neutral
Formula: C15H13BrN4O2
SMILES:   Brc1cc(OCCOc2cc(-n3nnnc3)ccc2)ccc1
InChI:   InChI=1/C15H13BrN4O2/c16-12-3-1-5-14(9-12)21-7-8-22-15-6-2-4-13(10-15)20-11-17-18-19-20/h1-6,9-11H,7-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.199 g/mol  logS: -4.03882  SlogP: 2.8826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392414  Sterimol/B1: 2.4242  Sterimol/B2: 2.7966  Sterimol/B3: 4.93183
  Sterimol/B4: 7.03234  Sterimol/L: 17.4109 
 
 Surface and Volume Properties
  Accessible surface: 574.979  Positive charged surface: 257.893  Negative charged surface: 283.78  Volume: 293
  Hydrophobic surface: 514.152  Hydrophilic surface: 60.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.