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NCID-ZINC01620002

 MMsINC code: MMs02268292
Type: Neutral
Formula: C9H12FN3O3
SMILES:   FC1CC(OC1N1C=CC(=NC1=O)N)CO
InChI:   InChI=1/C9H12FN3O3/c10-6-3-5(4-14)16-8(6)13-2-1-7(11)12-9(13)15/h1-2,5-6,8,14H,3-4H2,(H2,11,12,15)/t5-,6+,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.3891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.211 g/mol  logS: -1.00295  SlogP: 0.1582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11461  Sterimol/B1: 2.58795  Sterimol/B2: 3.89785  Sterimol/B3: 4.00304
  Sterimol/B4: 4.05823  Sterimol/L: 12.5496 
 
 Surface and Volume Properties
  Accessible surface: 406.54  Positive charged surface: 266.291  Negative charged surface: 140.249  Volume: 192.875
  Hydrophobic surface: 187.885  Hydrophilic surface: 218.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.