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PUBCHEM-ZINC06511422

 MMsINC code: MMs03776529
Type: Ionized
Formula: C13H11F2N6O-
SMILES:   Fc1cc(F)ccc1C(n1ncnc1)(Cn1ncnc1)C[O-]
InChI:   InChI=1/C13H11F2N6O/c14-10-1-2-11(12(15)3-10)13(5-22,21-9-17-7-19-21)4-20-8-16-6-18-20/h1-3,6-9H,4-5H2/q-1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.268 g/mol  logS: -2.39108  SlogP: 1.6  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244456  Sterimol/B1: 2.86487  Sterimol/B2: 3.678  Sterimol/B3: 4.70889
  Sterimol/B4: 6.50852  Sterimol/L: 13.5018 
 
 Surface and Volume Properties
  Accessible surface: 474.253  Positive charged surface: 272.079  Negative charged surface: 202.174  Volume: 259
  Hydrophobic surface: 305.791  Hydrophilic surface: 168.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 1  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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Parent related molecule:


MMs03776528
PUBCHEM-ZINC06511422