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IBS-ZINC00488340

 MMsINC code: MMs01737405
Type: Neutral
Formula: C7H10FN3O3
SMILES:   FC1=CN(CC(O)CO)C(=O)N=C1N
InChI:   InChI=1/C7H10FN3O3/c8-5-2-11(1-4(13)3-12)7(14)10-6(5)9/h2,4,12-13H,1,3H2,(H2,9,10,14)/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.9485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.173 g/mol  logS: -0.49198  SlogP: -0.9478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671454  Sterimol/B1: 2.53426  Sterimol/B2: 2.70928  Sterimol/B3: 3.29895
  Sterimol/B4: 5.106  Sterimol/L: 12.6647 
 
 Surface and Volume Properties
  Accessible surface: 372.132  Positive charged surface: 244.439  Negative charged surface: 127.693  Volume: 167
  Hydrophobic surface: 159.985  Hydrophilic surface: 212.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.