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CHEMBRIDGE-ZINC00069340

 MMsINC code: MMs00585856
Type: Tautomer
Formula: C13H14FN5
SMILES:   Fc1cc(NC(Nc2nc(cc(n2)C)C)=N)ccc1
InChI:   InChI=1/C13H14FN5/c1-8-6-9(2)17-13(16-8)19-12(15)18-11-5-3-4-10(14)7-11/h3-7H,1-2H3,(H3,15,16,17,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.288 g/mol  logS: -3.87917  SlogP: 2.69131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282845  Sterimol/B1: 1.969  Sterimol/B2: 2.55606  Sterimol/B3: 3.43991
  Sterimol/B4: 6.79132  Sterimol/L: 15.472 
 
 Surface and Volume Properties
  Accessible surface: 499.411  Positive charged surface: 314.117  Negative charged surface: 185.293  Volume: 244.625
  Hydrophobic surface: 397.65  Hydrophilic surface: 101.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs00585855
CHEMBRIDGE-ZINC00069340