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CHEMBRIDGE-ZINC00532233

 MMsINC code: MMs00631395
Type: Tautomer
Formula: C15H14BrN3
SMILES:   Brc1ccc(cc1)CNc1nc2c(n1C)cccc2
InChI:   InChI=1/C15H14BrN3/c1-19-14-5-3-2-4-13(14)18-15(19)17-10-11-6-8-12(16)9-7-11/h2-9H,10H2,1H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.9192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.202 g/mol  logS: -4.95508  SlogP: 4.5735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568987  Sterimol/B1: 2.02834  Sterimol/B2: 3.61654  Sterimol/B3: 3.62355
  Sterimol/B4: 6.78989  Sterimol/L: 17.3273 
 
 Surface and Volume Properties
  Accessible surface: 531.393  Positive charged surface: 286.842  Negative charged surface: 244.551  Volume: 274
  Hydrophobic surface: 488.257  Hydrophilic surface: 43.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00631394
CHEMBRIDGE-ZINC00532233