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ASINEX-ZINC00305432

 MMsINC code: MMs00114909
Type: Tautomer
Formula: C14H11BrN2
SMILES:   Brc1ccc(cc1)Cn1c2c(nc1)cccc2
InChI:   InChI=1/C14H11BrN2/c15-12-7-5-11(6-8-12)9-17-10-16-13-3-1-2-4-14(13)17/h1-8,10H,9H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.5381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.16 g/mol  logS: -4.55688  SlogP: 4.1135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131115  Sterimol/B1: 3.3477  Sterimol/B2: 3.34931  Sterimol/B3: 4.37098
  Sterimol/B4: 5.67746  Sterimol/L: 13.4153 
 
 Surface and Volume Properties
  Accessible surface: 460.494  Positive charged surface: 218.207  Negative charged surface: 242.287  Volume: 243.125
  Hydrophobic surface: 420.446  Hydrophilic surface: 40.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00114908
ASINEX-ZINC00305432