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NIH-ZINC00446876

 MMsINC code: MMs02521627
Type: Tautomer
Formula: C13H15BrN2
SMILES:   BrC(Cn1c2c(nc1CCC)cccc2)=C
InChI:   InChI=1/C13H15BrN2/c1-3-6-13-15-11-7-4-5-8-12(11)16(13)9-10(2)14/h4-5,7-8H,2-3,6,9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.2224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.181 g/mol  logS: -4.06318  SlogP: 4.27267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956422  Sterimol/B1: 2.82289  Sterimol/B2: 3.13152  Sterimol/B3: 3.45263
  Sterimol/B4: 7.04203  Sterimol/L: 12.5265 
 
 Surface and Volume Properties
  Accessible surface: 464.11  Positive charged surface: 245.359  Negative charged surface: 218.751  Volume: 245.875
  Hydrophobic surface: 377.35  Hydrophilic surface: 86.76
 
 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:


MMs02521626
NIH-ZINC00446876