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NCID-ZINC01607318

 MMsINC code: MMs02259131
Type: Ionized
Formula: C9H11FN3O5-
SMILES:   FC1=CN(C2OC(CO)C(O)C2[O-])C(=O)N=C1N
InChI:   InChI=1/C9H11FN3O5/c10-3-1-13(9(17)12-7(3)11)8-6(16)5(15)4(2-14)18-8/h1,4-6,8,14-15H,2H2,(H2,11,12,17)/q-1/t4-,5+,6+,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.3335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.201 g/mol  logS: -0.53317  SlogP: -1.4238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116823  Sterimol/B1: 2.72415  Sterimol/B2: 3.6269  Sterimol/B3: 4.20147
  Sterimol/B4: 5.35692  Sterimol/L: 12.8271 
 
 Surface and Volume Properties
  Accessible surface: 421.657  Positive charged surface: 244.019  Negative charged surface: 177.638  Volume: 203.25
  Hydrophobic surface: 171.991  Hydrophilic surface: 249.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 1  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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Parent related molecule:


MMs02259130
NCID-ZINC01607318