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ASINEX-ZINC04818550

 MMsINC code: MMs00374068
Type: Neutral
Formula: C19H20FN7O
SMILES:   Fc1ccc(cc1)C(=O)\N=C(/Nc1nc(cc(n1)C)C)\NCCc1nc[nH]c1
InChI:   InChI=1/C19H20FN7O/c1-12-9-13(2)25-19(24-12)27-18(22-8-7-16-10-21-11-23-16)26-17(28)14-3-5-15(20)6-4-14/h3-6,9-11H,7-8H2,1-2H3,(H,21,23)(H2,22,24,25,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.6389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.415 g/mol  logS: -4.69104  SlogP: 2.39621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216362  Sterimol/B1: 2.25179  Sterimol/B2: 3.44283  Sterimol/B3: 6.0198
  Sterimol/B4: 8.72105  Sterimol/L: 16.9707 
 
 Surface and Volume Properties
  Accessible surface: 651.141  Positive charged surface: 428.358  Negative charged surface: 222.783  Volume: 352.5
  Hydrophobic surface: 497.728  Hydrophilic surface: 153.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs00374069
ASINEX-ZINC04818550