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ACROSORGANICS-ZINC00155125

 MMsINC code: MMs00005045
Type: Neutral
Formula: C10H14FN2+
SMILES:   Fc1ccccc1N1CC[NH2+]CC1
InChI:   InChI=1/C10H13FN2/c11-9-3-1-2-4-10(9)13-7-5-12-6-8-13/h1-4,12H,5-8H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.234 g/mol  logS: -1.49866  SlogP: 0.2091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880558  Sterimol/B1: 2.42207  Sterimol/B2: 2.85063  Sterimol/B3: 3.83451
  Sterimol/B4: 5.0446  Sterimol/L: 11.7404 
 
 Surface and Volume Properties
  Accessible surface: 379.212  Positive charged surface: 286.198  Negative charged surface: 93.0143  Volume: 181.75
  Hydrophobic surface: 312.477  Hydrophilic surface: 66.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00005046
ACROSORGANICS-ZINC00155125