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MAYBRIDGE-ZINC02524885

 MMsINC code: MMs02159557
Type: Ionized
Formula: C12H14FN2O+
SMILES:   Fc1cc2c(onc2C2CC[NH2+]CC2)cc1
InChI:   InChI=1/C12H13FN2O/c13-9-1-2-11-10(7-9)12(15-16-11)8-3-5-14-6-4-8/h1-2,7-8,14H,3-6H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.7183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.255 g/mol  logS: -2.53033  SlogP: 1.4077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1146  Sterimol/B1: 3.64395  Sterimol/B2: 3.64492  Sterimol/B3: 3.8344
  Sterimol/B4: 4.28088  Sterimol/L: 13.0987 
 
 Surface and Volume Properties
  Accessible surface: 422.515  Positive charged surface: 280.693  Negative charged surface: 137.339  Volume: 209.875
  Hydrophobic surface: 348.153  Hydrophilic surface: 74.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs02159556
MAYBRIDGE-ZINC02524885