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CHEMBRIDGE-ZINC00279486

 MMsINC code: MMs00600456
Type: Neutral
Formula: C15H14BrN3O
SMILES:   Brc1cc(ccc1OC)CNc1cc2n[nH]cc2cc1
InChI:   InChI=1/C15H14BrN3O/c1-20-15-5-2-10(6-13(15)16)8-17-12-4-3-11-9-18-19-14(11)7-12/h2-7,9,17H,8H2,1H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.201 g/mol  logS: -4.37273  SlogP: 4.2125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558372  Sterimol/B1: 2.94373  Sterimol/B2: 3.00371  Sterimol/B3: 4.45311
  Sterimol/B4: 5.62894  Sterimol/L: 17.4147 
 
 Surface and Volume Properties
  Accessible surface: 545.018  Positive charged surface: 299.216  Negative charged surface: 239.573  Volume: 277.875
  Hydrophobic surface: 422.77  Hydrophilic surface: 122.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.