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CHEMDIV-ZINC06950496

 MMsINC code: MMs01068298
Type: Tautomer
Formula: C9H12FN
SMILES:   Fc1ccc(cc1)C(NC)C
InChI:   InChI=1/C9H12FN/c1-7(11-2)8-3-5-9(10)6-4-8/h3-7,11H,1-2H3/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.2339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.2 g/mol  logS: -1.74757  SlogP: 2.2016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164489  Sterimol/B1: 2.01751  Sterimol/B2: 3.13613  Sterimol/B3: 4.34804
  Sterimol/B4: 4.77132  Sterimol/L: 11.1496 
 
 Surface and Volume Properties
  Accessible surface: 352.905  Positive charged surface: 227.125  Negative charged surface: 125.78  Volume: 161.125
  Hydrophobic surface: 315.677  Hydrophilic surface: 37.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01068297
CHEMDIV-ZINC06950496