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CHEMDIV-ZINC06804848

 MMsINC code: MMs01032043
Type: Neutral
Formula: C16H15FN6O
SMILES:   Fc1ccccc1C(=O)N1CCN(CC1)C1=Nn2c(nnc2)C=C1
InChI:   InChI=1/C16H15FN6O/c17-13-4-2-1-3-12(13)16(24)22-9-7-21(8-10-22)15-6-5-14-19-18-11-23(14)20-15/h1-6,11H,7-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.335 g/mol  logS: -2.889  SlogP: 1.0636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535236  Sterimol/B1: 2.59324  Sterimol/B2: 3.34755  Sterimol/B3: 4.16177
  Sterimol/B4: 6.29986  Sterimol/L: 15.9027 
 
 Surface and Volume Properties
  Accessible surface: 538.101  Positive charged surface: 327.015  Negative charged surface: 211.085  Volume: 291
  Hydrophobic surface: 421.151  Hydrophilic surface: 116.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.