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NCID-ZINC01668029

 MMsINC code: MMs02304143
Type: Neutral
Formula: C9H11FN2
SMILES:   Fc1ccc(\N=C\N(C)C)cc1
InChI:   InChI=1/C9H11FN2/c1-12(2)7-11-9-5-3-8(10)4-6-9/h3-7H,1-2H3/b11-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.4285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.199 g/mol  logS: -1.76701  SlogP: 2.0471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047638  Sterimol/B1: 2.52625  Sterimol/B2: 2.55815  Sterimol/B3: 3.66175
  Sterimol/B4: 4.91119  Sterimol/L: 12.5514 
 
 Surface and Volume Properties
  Accessible surface: 379.812  Positive charged surface: 270.42  Negative charged surface: 109.392  Volume: 169
  Hydrophobic surface: 364.106  Hydrophilic surface: 15.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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: no related molecules available.