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ENAMINE-ZINC02471637

 MMsINC code: MMs01251309
Type: Neutral
Formula: C18H14F2N4O
SMILES:   FC(F)Oc1ccc(cc1)C1n2ncnc2NC(=C1)c1ccccc1
InChI:   InChI=1/C18H14F2N4O/c19-17(20)25-14-8-6-13(7-9-14)16-10-15(12-4-2-1-3-5-12)23-18-21-11-22-24(16)18/h1-11,16-17H,(H,21,22,23)/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.5773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.333 g/mol  logS: -4.66585  SlogP: 4.4509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16549  Sterimol/B1: 2.66097  Sterimol/B2: 3.69498  Sterimol/B3: 4.43885
  Sterimol/B4: 8.75343  Sterimol/L: 14.8613 
 
 Surface and Volume Properties
  Accessible surface: 560.375  Positive charged surface: 303.719  Negative charged surface: 256.656  Volume: 300.875
  Hydrophobic surface: 367.542  Hydrophilic surface: 192.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.