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PUBCHEM-ZINC00231558

 MMsINC code: MMs02642758
Type: Neutral
Formula: C6H8FN3O
SMILES:   FC1=NC(=O)NC(N(C)C)=C1
InChI:   InChI=1/C6H8FN3O/c1-10(2)5-3-4(7)8-6(11)9-5/h3H,1-2H3,(H,8,9,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-5.48795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.148 g/mol  logS: -1.2989  SlogP: 0.4806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663657  Sterimol/B1: 2.49408  Sterimol/B2: 2.79115  Sterimol/B3: 3.23092
  Sterimol/B4: 4.90125  Sterimol/L: 9.29073 
 
 Surface and Volume Properties
  Accessible surface: 321.231  Positive charged surface: 211.672  Negative charged surface: 109.559  Volume: 136.875
  Hydrophobic surface: 165.704  Hydrophilic surface: 155.527
 
 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.