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PUBCHEM-ZINC06487454

 MMsINC code: MMs03762291
Type: Neutral
Formula: C14H14F2N6O
SMILES:   Fc1cc(F)ccc1C(O)(C(n1nccn1)C)Cn1ncnc1
InChI:   InChI=1/C14H14F2N6O/c1-10(22-18-4-5-19-22)14(23,7-21-9-17-8-20-21)12-3-2-11(15)6-13(12)16/h2-6,8-10,23H,7H2,1H3/t10-,14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.303 g/mol  logS: -2.00457  SlogP: 1.9702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189914  Sterimol/B1: 2.26795  Sterimol/B2: 2.87094  Sterimol/B3: 4.52081
  Sterimol/B4: 8.28553  Sterimol/L: 13.3945 
 
 Surface and Volume Properties
  Accessible surface: 501.093  Positive charged surface: 342.517  Negative charged surface: 158.575  Volume: 275
  Hydrophobic surface: 389.784  Hydrophilic surface: 111.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.