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PUBCHEM-ZINC06494249

 MMsINC code: MMs03767122
Type: Neutral
Formula: C14H18F2N4O
SMILES:   Fc1cc(F)ccc1C(O)(C(N(C)C)C)Cn1ncnc1
InChI:   InChI=1/C14H18F2N4O/c1-10(19(2)3)14(21,7-20-9-17-8-18-20)12-5-4-11(15)6-13(12)16/h4-6,8-10,21H,7H2,1-3H3/t10-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.321 g/mol  logS: -2.25781  SlogP: 1.9721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.275679  Sterimol/B1: 3.50521  Sterimol/B2: 3.93936  Sterimol/B3: 4.22636
  Sterimol/B4: 5.20335  Sterimol/L: 13.4045 
 
 Surface and Volume Properties
  Accessible surface: 473.407  Positive charged surface: 332.504  Negative charged surface: 140.903  Volume: 268.25
  Hydrophobic surface: 384.821  Hydrophilic surface: 88.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03767123
PUBCHEM-ZINC06494249