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PUBCHEM-ZINC00336572

 MMsINC code: MMs02657936
Type: Neutral
Formula: C11H9F2N3O
SMILES:   Fc1cc(F)ccc1C1(OC1)Cn1ncnc1
InChI:   InChI=1/C11H9F2N3O/c12-8-1-2-9(10(13)3-8)11(5-17-11)4-16-7-14-6-15-16/h1-3,6-7H,4-5H2/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.0366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.209 g/mol  logS: -2.52673  SlogP: 2.0599  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.228832  Sterimol/B1: 2.38306  Sterimol/B2: 4.35976  Sterimol/B3: 4.36994
  Sterimol/B4: 5.57994  Sterimol/L: 10.7741 
 
 Surface and Volume Properties
  Accessible surface: 396.634  Positive charged surface: 233.247  Negative charged surface: 163.386  Volume: 203
  Hydrophobic surface: 326.176  Hydrophilic surface: 70.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.