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COMGENEX-ZINC06689971

 MMsINC code: MMs01185175
Type: Neutral
Formula: C18H17FN4O3
SMILES:   Fc1cc(NC(=O)NC(C)c2nc3cc(ccc3n2C)C(O)=O)ccc1
InChI:   InChI=1/C18H17FN4O3/c1-10(20-18(26)21-13-5-3-4-12(19)9-13)16-22-14-8-11(17(24)25)6-7-15(14)23(16)2/h3-10H,1-2H3,(H,24,25)(H2,20,21,26)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.9747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.357 g/mol  logS: -3.93321  SlogP: 3.748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607895  Sterimol/B1: 1.99579  Sterimol/B2: 3.79744  Sterimol/B3: 5.8603
  Sterimol/B4: 5.96869  Sterimol/L: 19.3354 
 
 Surface and Volume Properties
  Accessible surface: 610.714  Positive charged surface: 364.481  Negative charged surface: 246.233  Volume: 320.625
  Hydrophobic surface: 421.584  Hydrophilic surface: 189.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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Ions/Tautomers related molecules


MMs01185176
COMGENEX-ZINC06689971