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PUBCHEM-ZINC03824064

 MMsINC code: MMs03077268
Type: Neutral
Formula: C9H11F2N3O4
SMILES:   FC1(F)C(O)C(OC1N1C=CC(=NC1=O)N)CO
InChI:   InChI=1/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.2 g/mol  logS: -0.97829  SlogP: -0.5738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0979085  Sterimol/B1: 2.36335  Sterimol/B2: 3.60914  Sterimol/B3: 4.10102
  Sterimol/B4: 4.95559  Sterimol/L: 12.6905 
 
 Surface and Volume Properties
  Accessible surface: 420.218  Positive charged surface: 258.012  Negative charged surface: 162.206  Volume: 203.5
  Hydrophobic surface: 149.262  Hydrophilic surface: 270.956
 
 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


MMs03077269
PUBCHEM-ZINC03824064