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PEAKDALE-ZINC01503034

 MMsINC code: MMs02613071
Type: Neutral
Formula: C9H6F2N2
SMILES:   Fc1cc(cc(F)c1)-c1cn[nH]c1
InChI:   InChI=1/C9H6F2N2/c10-8-1-6(2-9(11)3-8)7-4-12-13-5-7/h1-5H,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.2535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.157 g/mol  logS: -2.83726  SlogP: 2.3549  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.50591e-06  Sterimol/B1: 2.097  Sterimol/B2: 2.10251  Sterimol/B3: 2.61905
  Sterimol/B4: 5.19816  Sterimol/L: 11.0653 
 
 Surface and Volume Properties
  Accessible surface: 342.857  Positive charged surface: 164.615  Negative charged surface: 178.242  Volume: 155.375
  Hydrophobic surface: 255.428  Hydrophilic surface: 87.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.