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CHEMBRIDGE-ZINC00617589

 MMsINC code: MMs00634972
Type: Neutral
Formula: C15H11F2N5O
SMILES:   Fc1cc(F)ccc1NC(=O)Cn1nc(nn1)-c1ccccc1
InChI:   InChI=1/C15H11F2N5O/c16-11-6-7-13(12(17)8-11)18-14(23)9-22-20-15(19-21-22)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.283 g/mol  logS: -4.50152  SlogP: 2.5234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480611  Sterimol/B1: 3.42281  Sterimol/B2: 3.43757  Sterimol/B3: 3.85842
  Sterimol/B4: 5.67163  Sterimol/L: 17.3197 
 
 Surface and Volume Properties
  Accessible surface: 548.376  Positive charged surface: 269.038  Negative charged surface: 279.338  Volume: 267.625
  Hydrophobic surface: 446.446  Hydrophilic surface: 101.93
 
 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.