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KEYORGANICS-ZINC01406012

 MMsINC code: MMs02109283
Type: Neutral
Formula: C17H15F2N3O2
SMILES:   Fc1ccc(F)cc1CNc1ncnc2c1cc(OC)c(OC)c2
InChI:   InChI=1/C17H15F2N3O2/c1-23-15-6-12-14(7-16(15)24-2)21-9-22-17(12)20-8-10-5-11(18)3-4-13(10)19/h3-7,9H,8H2,1-2H3,(H,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.322 g/mol  logS: -4.70076  SlogP: 3.8037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517809  Sterimol/B1: 2.56199  Sterimol/B2: 3.61574  Sterimol/B3: 3.95585
  Sterimol/B4: 9.3343  Sterimol/L: 16.4918 
 
 Surface and Volume Properties
  Accessible surface: 569.424  Positive charged surface: 384.869  Negative charged surface: 178.303  Volume: 294.125
  Hydrophobic surface: 473.796  Hydrophilic surface: 95.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.