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NANOSIN-ZINC01509240

 MMsINC code: MMs02196186
Type: Tautomer
Formula: C13H13BrN2
SMILES:   Brc1cc(ccc1)-c1n2CCCCc2nc1
InChI:   InChI=1/C13H13BrN2/c14-11-5-3-4-10(8-11)12-9-15-13-6-1-2-7-16(12)13/h3-5,8-9H,1-2,6-7H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.4763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.165 g/mol  logS: -3.78791  SlogP: 3.91527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384479  Sterimol/B1: 2.88477  Sterimol/B2: 3.05745  Sterimol/B3: 3.94832
  Sterimol/B4: 6.19073  Sterimol/L: 12.6856 
 
 Surface and Volume Properties
  Accessible surface: 441.406  Positive charged surface: 252.339  Negative charged surface: 189.067  Volume: 233.875
  Hydrophobic surface: 416.989  Hydrophilic surface: 24.417
 
 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:


MMs02196185
NANOSIN-ZINC01509240