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NCID-ZINC01585907

 MMsINC code: MMs02242177
Type: Neutral
Formula: C10H16FN3
SMILES:   Fc1nc(ncc1)N(C(C)C)C(C)C
InChI:   InChI=1/C10H16FN3/c1-7(2)14(8(3)4)10-12-6-5-9(11)13-10/h5-8H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.19801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.257 g/mol  logS: -2.73197  SlogP: 2.2389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.263843  Sterimol/B1: 2.37518  Sterimol/B2: 3.36083  Sterimol/B3: 4.87347
  Sterimol/B4: 5.69397  Sterimol/L: 10.5357 
 
 Surface and Volume Properties
  Accessible surface: 397.757  Positive charged surface: 262.749  Negative charged surface: 135.008  Volume: 200.5
  Hydrophobic surface: 297.803  Hydrophilic surface: 99.954
 
 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.