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NCID-ZINC01639708

 MMsINC code: MMs02281870
Type: Neutral
Formula: C5H6FN3O
SMILES:   FC1=CN(C)C(=O)N=C1N
InChI:   InChI=1/C5H6FN3O/c1-9-2-3(6)4(7)8-5(9)10/h2H,1H3,(H2,7,8,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.3274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.121 g/mol  logS: -0.89706  SlogP: 0.3288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208893  Sterimol/B1: 2.09911  Sterimol/B2: 2.51303  Sterimol/B3: 3.59386
  Sterimol/B4: 4.03975  Sterimol/L: 9.44498 
 
 Surface and Volume Properties
  Accessible surface: 295.854  Positive charged surface: 190.051  Negative charged surface: 105.803  Volume: 118.375
  Hydrophobic surface: 156.954  Hydrophilic surface: 138.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.