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AURORAFEINCHEMIE-ZINC00057323

 MMsINC code: MMs00445669
Type: Tautomer
Formula: C11H13FN2
SMILES:   Fc1cc2c([nH]cc2CC(N)C)cc1
InChI:   InChI=1/C11H13FN2/c1-7(13)4-8-6-14-11-3-2-9(12)5-10(8)11/h2-3,5-7,14H,4,13H2,1H3/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.5684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.237 g/mol  logS: -2.02336  SlogP: 2.19667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755171  Sterimol/B1: 3.0028  Sterimol/B2: 3.08841  Sterimol/B3: 4.30597
  Sterimol/B4: 4.85651  Sterimol/L: 11.7783 
 
 Surface and Volume Properties
  Accessible surface: 389.182  Positive charged surface: 244.446  Negative charged surface: 141.102  Volume: 192
  Hydrophobic surface: 279.401  Hydrophilic surface: 109.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00445668
AURORAFEINCHEMIE-ZINC00057323