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PUBCHEM-ZINC05392822

 MMsINC code: MMs03256029
Type: Neutral
Formula: C11H12F3N5O4
SMILES:   FC(F)(F)c1nc(N)c2ncn(c2n1)C1OC(CO)C(O)C1O
InChI:   InChI=1/C11H12F3N5O4/c12-11(13,14)10-17-7(15)4-8(18-10)19(2-16-4)9-6(22)5(21)3(1-20)23-9/h2-3,5-6,9,20-22H,1H2,(H2,15,17,18)/t3-,5+,6+,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.242 g/mol  logS: -1.85105  SlogP: -0.5542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0937176  Sterimol/B1: 2.69612  Sterimol/B2: 3.64931  Sterimol/B3: 4.16242
  Sterimol/B4: 6.45972  Sterimol/L: 14.008 
 
 Surface and Volume Properties
  Accessible surface: 507.331  Positive charged surface: 321.282  Negative charged surface: 186.048  Volume: 251.125
  Hydrophobic surface: 146.911  Hydrophilic surface: 360.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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


MMs03256030
PUBCHEM-ZINC05392822