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KEYORGANICS-ZINC00405848

 MMsINC code: MMs02093546
Type: Neutral
Formula: C14H11BrN2O
SMILES:   Brc1cc(C#N)c(NCc2ccccc2O)cc1
InChI:   InChI=1/C14H11BrN2O/c15-12-5-6-13(11(7-12)8-16)17-9-10-3-1-2-4-14(10)18/h1-7,17-18H,9H2

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Potential Energy
Epot(MMFF94)=58.756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.159 g/mol  logS: -4.02861  SlogP: 3.90488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0988285  Sterimol/B1: 2.36857  Sterimol/B2: 3.20827  Sterimol/B3: 5.14817
  Sterimol/B4: 5.83109  Sterimol/L: 15.6654 
 
 Surface and Volume Properties
  Accessible surface: 496.739  Positive charged surface: 220.616  Negative charged surface: 276.123  Volume: 253
  Hydrophobic surface: 379.19  Hydrophilic surface: 117.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.