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NCID-ZINC01589463

 MMsINC code: MMs02244752
Type: Neutral
Formula: C9H11FN2O
SMILES:   FC(C(N)C(=O)N)c1ccccc1
InChI:   InChI=1/C9H11FN2O/c10-7(8(11)9(12)13)6-4-2-1-3-5-6/h1-5,7-8H,11H2,(H2,12,13)/t7-,8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.198 g/mol  logS: -1.65205  SlogP: 0.6053  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.10681  Sterimol/B1: 3.26821  Sterimol/B2: 3.44547  Sterimol/B3: 3.49856
  Sterimol/B4: 3.78614  Sterimol/L: 11.9737 
 
 Surface and Volume Properties
  Accessible surface: 367.073  Positive charged surface: 208.926  Negative charged surface: 158.147  Volume: 169.5
  Hydrophobic surface: 195.532  Hydrophilic surface: 171.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.