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CHEMDIV-ZINC00184896

MMsINC code: MMs00836641

Type: Neutral
Formula: C12H10FN3O
SMILES:   Fc1cc2c3ncnc(OCC)c3[nH]c2cc1
InChI:   InChI=1/C12H10FN3O/c1-2-17-12-11-10(14-6-15-12)8-5-7(13)3-4-9(8)16-11/h3-6,16H,2H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=20.8672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.23 g/mol  logS: -3.37695  SlogP: 2.6489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103362  Sterimol/B1: 2.37515  Sterimol/B2: 2.37564  Sterimol/B3: 3.08206
  Sterimol/B4: 6.45698  Sterimol/L: 14.5325 
 
 Surface and Volume Properties
  Accessible surface: 436.29  Positive charged surface: 276.278  Negative charged surface: 153.489  Volume: 206.875
  Hydrophobic surface: 316.89  Hydrophilic surface: 119.4
 
 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.