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PUBCHEM-ZINC04239099

 MMsINC code: MMs03106632
Type: Neutral
Formula: C16H16FN5O
SMILES:   Fc1ccc(cc1)CN1c2nc(ncc2N=C(C)C1=O)NCC
InChI:   InChI=1/C16H16FN5O/c1-3-18-16-19-8-13-14(21-16)22(15(23)10(2)20-13)9-11-4-6-12(17)7-5-11/h4-8H,3,9H2,1-2H3,(H,18,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.1324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.336 g/mol  logS: -4.09523  SlogP: 2.9531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0872406  Sterimol/B1: 3.58151  Sterimol/B2: 3.63173  Sterimol/B3: 5.70272
  Sterimol/B4: 6.69878  Sterimol/L: 13.8983 
 
 Surface and Volume Properties
  Accessible surface: 545.735  Positive charged surface: 366.136  Negative charged surface: 179.599  Volume: 289.375
  Hydrophobic surface: 426.83  Hydrophilic surface: 118.905
 
 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.