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ASINEX-ZINC00193673

 MMsINC code: MMs00089339
Type: Neutral
Formula: C14H14FN7
SMILES:   Fc1ccc(Nc2nc(nc(n2)-n2nccc2)N(C)C)cc1
InChI:   InChI=1/C14H14FN7/c1-21(2)13-18-12(17-11-6-4-10(15)5-7-11)19-14(20-13)22-9-3-8-16-22/h3-9H,1-2H3,(H,17,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.5609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.313 g/mol  logS: -4.25204  SlogP: 2.006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303347  Sterimol/B1: 2.07654  Sterimol/B2: 2.79442  Sterimol/B3: 2.81363
  Sterimol/B4: 9.62108  Sterimol/L: 14.8498 
 
 Surface and Volume Properties
  Accessible surface: 533.688  Positive charged surface: 372.054  Negative charged surface: 161.634  Volume: 274
  Hydrophobic surface: 433.694  Hydrophilic surface: 99.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.