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KEYORGANICS-ZINC04052926

 MMsINC code: MMs02119824
Type: Neutral
Formula: C18H15FN4O2
SMILES:   Fc1ccc(-n2nc3CCN(Cc3c2)c2ccc([N+](=O)[O-])cc2)cc1
InChI:   InChI=1/C18H15FN4O2/c19-14-1-3-16(4-2-14)22-12-13-11-21(10-9-18(13)20-22)15-5-7-17(8-6-15)23(24)25/h1-8,12H,9-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.342 g/mol  logS: -4.6561  SlogP: 3.74867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0107543  Sterimol/B1: 2.60099  Sterimol/B2: 3.10087  Sterimol/B3: 3.70226
  Sterimol/B4: 5.14391  Sterimol/L: 19.4748 
 
 Surface and Volume Properties
  Accessible surface: 559.466  Positive charged surface: 276.661  Negative charged surface: 282.805  Volume: 301.25
  Hydrophobic surface: 438.043  Hydrophilic surface: 121.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.