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IBS-ZINC04811854

 MMsINC code: MMs01895473
Type: Neutral
Formula: C16H19FN4O
SMILES:   Fc1cc2c3N=CN(CCN(CC)CC)C(=O)c3[nH]c2cc1
InChI:   InChI=1/C16H19FN4O/c1-3-20(4-2)7-8-21-10-18-14-12-9-11(17)5-6-13(12)19-15(14)16(21)22/h5-6,9-10,19H,3-4,7-8H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.4667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.353 g/mol  logS: -3.27185  SlogP: 2.7644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401427  Sterimol/B1: 2.68006  Sterimol/B2: 2.89057  Sterimol/B3: 4.0116
  Sterimol/B4: 5.72822  Sterimol/L: 16.9107 
 
 Surface and Volume Properties
  Accessible surface: 542.814  Positive charged surface: 352.477  Negative charged surface: 184.691  Volume: 287.625
  Hydrophobic surface: 404.818  Hydrophilic surface: 137.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01895474
IBS-ZINC04811854