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PUBCHEM-ZINC06584812

 MMsINC code: MMs03809534
Type: Neutral
Formula: C10H13F2N3O4
SMILES:   FC1(F)CC(OC(CO)C1O)N1C=CC(=NC1=O)N
InChI:   InChI=1/C10H13F2N3O4/c11-10(12)3-7(19-5(4-16)8(10)17)15-2-1-6(13)14-9(15)18/h1-2,5,7-8,16-17H,3-4H2,(H2,13,14,18)/t5-,7+,8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.227 g/mol  logS: -1.18006  SlogP: -0.1837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20172  Sterimol/B1: 3.80463  Sterimol/B2: 3.86372  Sterimol/B3: 4.1673
  Sterimol/B4: 5.52232  Sterimol/L: 11.4092 
 
 Surface and Volume Properties
  Accessible surface: 421.683  Positive charged surface: 274.057  Negative charged surface: 147.625  Volume: 216.125
  Hydrophobic surface: 166.457  Hydrophilic surface: 255.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03809535
PUBCHEM-ZINC06584812