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PUBCHEM-ZINC03633880

 MMsINC code: MMs03028617
Type: Neutral
Formula: C10H13FN2
SMILES:   Fc1cc(cnc1)C1N(CCC1)C
InChI:   InChI=1/C10H13FN2/c1-13-4-2-3-10(13)8-5-9(11)7-12-6-8/h5-7,10H,2-4H2,1H3/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.8003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.226 g/mol  logS: -0.84555  SlogP: 2.0829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219535  Sterimol/B1: 2.23299  Sterimol/B2: 3.15898  Sterimol/B3: 3.85039
  Sterimol/B4: 5.60054  Sterimol/L: 10.7765 
 
 Surface and Volume Properties
  Accessible surface: 373.181  Positive charged surface: 288.331  Negative charged surface: 84.8507  Volume: 180.25
  Hydrophobic surface: 356.005  Hydrophilic surface: 17.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03028618
PUBCHEM-ZINC03633880