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SIAL-ZINC02569462

 MMsINC code: MMs03914584
Type: Neutral
Formula: C7H8FN3O
SMILES:   Fc1cc(NNC(=O)N)ccc1
InChI:   InChI=1/C7H8FN3O/c8-5-2-1-3-6(4-5)10-11-7(9)12/h1-4,10H,(H3,9,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.7778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.159 g/mol  logS: -1.52645  SlogP: 0.8209  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.34419e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09846  Sterimol/B3: 2.63387
  Sterimol/B4: 5.1168  Sterimol/L: 11.6774 
 
 Surface and Volume Properties
  Accessible surface: 343.864  Positive charged surface: 179.483  Negative charged surface: 164.381  Volume: 147.5
  Hydrophobic surface: 201.722  Hydrophilic surface: 142.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.