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NCID-ZINC01585906

 MMsINC code: MMs02242176
Type: Neutral
Formula: C10H16FN3
SMILES:   Fc1nc(N(C(C)C)C(C)C)ccn1
InChI:   InChI=1/C10H16FN3/c1-7(2)14(8(3)4)9-5-6-12-10(11)13-9/h5-8H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.7167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.257 g/mol  logS: -2.73197  SlogP: 2.2389  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.298639  Sterimol/B1: 2.39376  Sterimol/B2: 2.6144  Sterimol/B3: 4.91897
  Sterimol/B4: 7.03069  Sterimol/L: 10.254 
 
 Surface and Volume Properties
  Accessible surface: 393.405  Positive charged surface: 251.69  Negative charged surface: 141.716  Volume: 197.875
  Hydrophobic surface: 267.599  Hydrophilic surface: 125.806
 
 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.