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NCID-ZINC05758598

 MMsINC code: MMs02494844
Type: Neutral
Formula: C9H12FN3O4
SMILES:   FC1C(O)C(OC1N1C=CC(=NC1=O)N)CO
InChI:   InChI=1/C9H12FN3O4/c10-6-7(15)4(3-14)17-8(6)13-2-1-5(11)12-9(13)16/h1-2,4,6-8,14-15H,3H2,(H2,11,12,16)/t4-,6-,7+,8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.21 g/mol  logS: -0.59864  SlogP: -0.871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0859782  Sterimol/B1: 2.96777  Sterimol/B2: 3.49398  Sterimol/B3: 3.49775
  Sterimol/B4: 5.66461  Sterimol/L: 12.7675 
 
 Surface and Volume Properties
  Accessible surface: 416.691  Positive charged surface: 278.332  Negative charged surface: 138.359  Volume: 199.125
  Hydrophobic surface: 162.407  Hydrophilic surface: 254.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.