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CHEMDIV-ZINC02465473

 MMsINC code: MMs00878074
Type: Neutral
Formula: C16H15FN4O2
SMILES:   Fc1ccc(cc1)-c1onc(c1)C(=O)NCCCn1ccnc1
InChI:   InChI=1/C16H15FN4O2/c17-13-4-2-12(3-5-13)15-10-14(20-23-15)16(22)19-6-1-8-21-9-7-18-11-21/h2-5,7,9-11H,1,6,8H2,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.32 g/mol  logS: -3.51478  SlogP: 2.7637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175163  Sterimol/B1: 2.42836  Sterimol/B2: 3.56439  Sterimol/B3: 3.64496
  Sterimol/B4: 5.49907  Sterimol/L: 20.3187 
 
 Surface and Volume Properties
  Accessible surface: 569.758  Positive charged surface: 348.908  Negative charged surface: 220.85  Volume: 287
  Hydrophobic surface: 453.571  Hydrophilic surface: 116.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.