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ACDBLOCKS-ZINC04234686

 MMsINC code: MMs00001985
Type: Neutral
Formula: C10H10FN3O
SMILES:   Fc1cc(ccc1OC)-c1n[nH]c(N)c1
InChI:   InChI=1/C10H10FN3O/c1-15-9-3-2-6(4-7(9)11)8-5-10(12)14-13-8/h2-5H,1H3,(H3,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.208 g/mol  logS: -2.5936  SlogP: 1.8066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00538082  Sterimol/B1: 2.37408  Sterimol/B2: 2.37601  Sterimol/B3: 3.32265
  Sterimol/B4: 4.62392  Sterimol/L: 14.4863 
 
 Surface and Volume Properties
  Accessible surface: 407.807  Positive charged surface: 253.646  Negative charged surface: 154.16  Volume: 186
  Hydrophobic surface: 271.998  Hydrophilic surface: 135.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.