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CHEMDIV-ZINC02472828

 MMsINC code: MMs00879604
Type: Neutral
Formula: C6H9FN4O
SMILES:   Fc1nc(nc(NCCO)c1)N
InChI:   InChI=1/C6H9FN4O/c7-4-3-5(9-1-2-12)11-6(8)10-4/h3,12H,1-2H2,(H3,8,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-25.559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.163 g/mol  logS: -1.12178  SlogP: -0.3979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307973  Sterimol/B1: 2.65035  Sterimol/B2: 2.66222  Sterimol/B3: 3.17946
  Sterimol/B4: 5.0311  Sterimol/L: 11.584 
 
 Surface and Volume Properties
  Accessible surface: 351.419  Positive charged surface: 246.193  Negative charged surface: 105.226  Volume: 148.25
  Hydrophobic surface: 143.102  Hydrophilic surface: 208.317
 
 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.