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CHEMDIV-ZINC06823272

 MMsINC code: MMs01044604
Type: Neutral
Formula: C18H18BrN5O
SMILES:   Brc1cc(ccc1)-c1oc(nn1)CN1CCN(CC1)c1ncccc1
InChI:   InChI=1/C18H18BrN5O/c19-15-5-3-4-14(12-15)18-22-21-17(25-18)13-23-8-10-24(11-9-23)16-6-1-2-7-20-16/h1-7,12H,8-11,13H2

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Potential Energy
Epot(MMFF94)=131.886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.28 g/mol  logS: -5.06928  SlogP: 3.4827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572224  Sterimol/B1: 2.5224  Sterimol/B2: 3.70371  Sterimol/B3: 4.54147
  Sterimol/B4: 7.69511  Sterimol/L: 17.7044 
 
 Surface and Volume Properties
  Accessible surface: 627.253  Positive charged surface: 364.987  Negative charged surface: 262.266  Volume: 339.25
  Hydrophobic surface: 535.508  Hydrophilic surface: 91.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01044605
CHEMDIV-ZINC06823272