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CHEMDIV-ZINC06767759

 MMsINC code: MMs01017363
Type: Neutral
Formula: C16H17FN4O
SMILES:   Fc1cc(ccc1)C(=O)NC1CCN(CC1)c1ncccn1
InChI:   InChI=1/C16H17FN4O/c17-13-4-1-3-12(11-13)15(22)20-14-5-9-21(10-6-14)16-18-7-2-8-19-16/h1-4,7-8,11,14H,5-6,9-10H2,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.337 g/mol  logS: -3.60472  SlogP: 2.0145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428459  Sterimol/B1: 2.52645  Sterimol/B2: 2.56394  Sterimol/B3: 3.61484
  Sterimol/B4: 4.55487  Sterimol/L: 18.3227 
 
 Surface and Volume Properties
  Accessible surface: 542.71  Positive charged surface: 368.933  Negative charged surface: 173.777  Volume: 281.125
  Hydrophobic surface: 474.472  Hydrophilic surface: 68.238
 
 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: no related molecules available.