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ASINEX-ZINC04487637

 MMsINC code: MMs00341250
Type: Neutral
Formula: C13H10FN3
SMILES:   Fc1ccccc1Cn1nnc2c1cccc2
InChI:   InChI=1/C13H10FN3/c14-11-6-2-1-5-10(11)9-17-13-8-4-3-7-12(13)15-16-17/h1-8H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.0624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.242 g/mol  logS: -3.11355  SlogP: 2.8851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127464  Sterimol/B1: 2.55484  Sterimol/B2: 2.74974  Sterimol/B3: 4.04571
  Sterimol/B4: 6.04425  Sterimol/L: 12.3114 
 
 Surface and Volume Properties
  Accessible surface: 419.095  Positive charged surface: 204.784  Negative charged surface: 214.311  Volume: 211.5
  Hydrophobic surface: 353.96  Hydrophilic surface: 65.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.