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CHEMBRIDGE-ZINC03001975

 MMsINC code: MMs00750375
Type: Neutral
Formula: C13H14BrClN2O
SMILES:   Brc1cc(Cl)c(OCCCCn2ccnc2)cc1
InChI:   InChI=1/C13H14BrClN2O/c14-11-3-4-13(12(15)9-11)18-8-2-1-6-17-7-5-16-10-17/h3-5,7,9-10H,1-2,6,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.8788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.625 g/mol  logS: -3.95605  SlogP: 4.4246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384485  Sterimol/B1: 2.56076  Sterimol/B2: 3.57182  Sterimol/B3: 3.63256
  Sterimol/B4: 6.53141  Sterimol/L: 17.5361 
 
 Surface and Volume Properties
  Accessible surface: 540.492  Positive charged surface: 292.349  Negative charged surface: 248.143  Volume: 271.75
  Hydrophobic surface: 502.65  Hydrophilic surface: 37.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.