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PUBCHEM-ZINC06493687

 MMsINC code: MMs03766744
Type: Tautomer
Formula: C10H9FN4O
SMILES:   Fc1ccccc1N=NC1C(=NNC1=O)C
InChI:   InChI=1/C10H9FN4O/c1-6-9(10(16)15-12-6)14-13-8-5-3-2-4-7(8)11/h2-5,9H,1H3,(H,15,16)/b14-13+/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.207 g/mol  logS: -2.61561  SlogP: 1.7837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751286  Sterimol/B1: 2.03506  Sterimol/B2: 2.56118  Sterimol/B3: 3.694
  Sterimol/B4: 6.45844  Sterimol/L: 12.3127 
 
 Surface and Volume Properties
  Accessible surface: 423.061  Positive charged surface: 221.347  Negative charged surface: 201.714  Volume: 193.5
  Hydrophobic surface: 305.001  Hydrophilic surface: 118.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03766743
PUBCHEM-ZINC06493687