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CHEMBLOCK-ZINC00077278

 MMsINC code: MMs00494226
Type: Neutral
Formula: C10H12FN2+
SMILES:   Fc1cc2c([nH]cc2CC[NH3+])cc1
InChI:   InChI=1/C10H11FN2/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10/h1-2,5-6,13H,3-4,12H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.3174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.218 g/mol  logS: -1.67176  SlogP: 1.09137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535784  Sterimol/B1: 2.53912  Sterimol/B2: 2.99407  Sterimol/B3: 3.71487
  Sterimol/B4: 5.34487  Sterimol/L: 11.7855 
 
 Surface and Volume Properties
  Accessible surface: 382.197  Positive charged surface: 260.714  Negative charged surface: 117.478  Volume: 175.875
  Hydrophobic surface: 254.838  Hydrophilic surface: 127.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules


MMs00494227
CHEMBLOCK-ZINC00077278