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CHEMBLOCK-ZINC00224378

 MMsINC code: MMs00503052
Type: Tautomer
Formula: C13H11BrN2O
SMILES:   Brc1cc(\C=N/c2ncccc2)c(OC)cc1
InChI:   InChI=1/C13H11BrN2O/c1-17-12-6-5-11(14)8-10(12)9-16-13-4-2-3-7-15-13/h2-9H,1H3/b16-9-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.3108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.148 g/mol  logS: -3.50351  SlogP: 3.6033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0980406  Sterimol/B1: 2.74055  Sterimol/B2: 3.33396  Sterimol/B3: 4.40582
  Sterimol/B4: 6.26519  Sterimol/L: 12.8468 
 
 Surface and Volume Properties
  Accessible surface: 451.064  Positive charged surface: 268.509  Negative charged surface: 182.556  Volume: 239.5
  Hydrophobic surface: 401.397  Hydrophilic surface: 49.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00503051
CHEMBLOCK-ZINC00224378