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ACDBLOCKS-ZINC02534046

 MMsINC code: MMs00000634
Type: Tautomer
Formula: C11H13BrN2
SMILES:   Brc1cc2c([nH]cc2CCCN)cc1
InChI:   InChI=1/C11H13BrN2/c12-9-3-4-11-10(6-9)8(7-14-11)2-1-5-13/h3-4,6-7,14H,1-2,5,13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.4911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.143 g/mol  logS: -2.69333  SlogP: 2.82167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661867  Sterimol/B1: 2.77779  Sterimol/B2: 3.35603  Sterimol/B3: 4.81471
  Sterimol/B4: 5.6795  Sterimol/L: 12.6922 
 
 Surface and Volume Properties
  Accessible surface: 440.756  Positive charged surface: 247.357  Negative charged surface: 188.677  Volume: 215.75
  Hydrophobic surface: 326.653  Hydrophilic surface: 114.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00000633
ACDBLOCKS-ZINC02534046