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PUBCHEM-ZINC06504822

 MMsINC code: MMs03773889
Type: Neutral
Formula: C18H17FN4O2
SMILES:   Fc1cc(NC(=O)CN(Cc2nc(O)c3c(n2)cccc3)C)ccc1
InChI:   InChI=1/C18H17FN4O2/c1-23(11-17(24)20-13-6-4-5-12(19)9-13)10-16-21-15-8-3-2-7-14(15)18(25)22-16/h2-9H,10-11H2,1H3,(H,20,24)(H,21,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.358 g/mol  logS: -4.07841  SlogP: 2.8114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565024  Sterimol/B1: 2.65517  Sterimol/B2: 2.67112  Sterimol/B3: 4.68649
  Sterimol/B4: 6.39258  Sterimol/L: 18.2411 
 
 Surface and Volume Properties
  Accessible surface: 600.243  Positive charged surface: 364.829  Negative charged surface: 229.206  Volume: 311.5
  Hydrophobic surface: 466.753  Hydrophilic surface: 133.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs03773890
PUBCHEM-ZINC06504822