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IBS-ZINC02203945

 MMsINC code: MMs01801670
Type: Neutral
Formula: C8H9BrClN3O
SMILES:   Brc1cnc(Cl)nc1N1CCOCC1
InChI:   InChI=1/C8H9BrClN3O/c9-6-5-11-8(10)12-7(6)13-1-3-14-4-2-13/h5H,1-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.8269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.537 g/mol  logS: -3.24431  SlogP: 1.7291  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.234176  Sterimol/B1: 3.57534  Sterimol/B2: 3.58073  Sterimol/B3: 4.18375
  Sterimol/B4: 5.93026  Sterimol/L: 10.3696 
 
 Surface and Volume Properties
  Accessible surface: 408.779  Positive charged surface: 225.028  Negative charged surface: 183.751  Volume: 202.25
  Hydrophobic surface: 356.206  Hydrophilic surface: 52.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.