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CHEMDIV-ZINC05152283

 MMsINC code: MMs00993347
Type: Neutral
Formula: C17H16F4N4O
SMILES:   Fc1ccc(NC(=O)N2CCN(CC2)c2ncc(cc2)C(F)(F)F)cc1
InChI:   InChI=1/C17H16F4N4O/c18-13-2-4-14(5-3-13)23-16(26)25-9-7-24(8-10-25)15-6-1-12(11-22-15)17(19,20)21/h1-6,11H,7-10H2,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.334 g/mol  logS: -3.59744  SlogP: 3.9051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586559  Sterimol/B1: 2.43132  Sterimol/B2: 3.60679  Sterimol/B3: 4.28906
  Sterimol/B4: 5.68648  Sterimol/L: 18.7707 
 
 Surface and Volume Properties
  Accessible surface: 576.385  Positive charged surface: 323.46  Negative charged surface: 252.925  Volume: 305.125
  Hydrophobic surface: 418.064  Hydrophilic surface: 158.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.