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CHEMDIV-ZINC00193880

 MMsINC code: MMs00837697
Type: Neutral
Formula: C12H13FN2O
SMILES:   Fc1ccc(-n2nc(cc2O)CCC)cc1
InChI:   InChI=1/C12H13FN2O/c1-2-3-10-8-12(16)15(14-10)11-6-4-9(13)5-7-11/h4-8,16H,2-3H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.1549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.247 g/mol  logS: -2.81346  SlogP: 2.66947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577531  Sterimol/B1: 2.58974  Sterimol/B2: 3.11024  Sterimol/B3: 3.42921
  Sterimol/B4: 5.67  Sterimol/L: 14.1861 
 
 Surface and Volume Properties
  Accessible surface: 446.729  Positive charged surface: 263.744  Negative charged surface: 182.985  Volume: 211.25
  Hydrophobic surface: 373.037  Hydrophilic surface: 73.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.