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KEYORGANICS-ZINC01398289

 MMsINC code: MMs02104739
Type: Neutral
Formula: C8H9FN2O2
SMILES:   Fc1ccc(cc1)CONC(=O)N
InChI:   InChI=1/C8H9FN2O2/c9-7-3-1-6(2-4-7)5-13-11-8(10)12/h1-4H,5H2,(H3,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.7656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.17 g/mol  logS: -2.02776  SlogP: 1.192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713015  Sterimol/B1: 2.42144  Sterimol/B2: 2.82594  Sterimol/B3: 3.88318
  Sterimol/B4: 4.8182  Sterimol/L: 13.3107 
 
 Surface and Volume Properties
  Accessible surface: 386.013  Positive charged surface: 221.569  Negative charged surface: 164.444  Volume: 161.75
  Hydrophobic surface: 227.203  Hydrophilic surface: 158.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.