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PUBCHEM-ZINC06585331

 MMsINC code: MMs03809757
Type: Neutral
Formula: C10H11F2N5O4
SMILES:   FC1(F)C(O)C(OC1n1c2N=C(NC(=O)c2nc1)N)CO
InChI:   InChI=1/C10H11F2N5O4/c11-10(12)5(19)3(1-18)21-8(10)17-2-14-4-6(17)15-9(13)16-7(4)20/h2-3,5,8,18-19H,1H2,(H3,13,15,16,20)/t3-,5-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.225 g/mol  logS: -1.57154  SlogP: -1.026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085026  Sterimol/B1: 2.8465  Sterimol/B2: 3.26391  Sterimol/B3: 4.03119
  Sterimol/B4: 6.08711  Sterimol/L: 13.5734 
 
 Surface and Volume Properties
  Accessible surface: 459.394  Positive charged surface: 287.802  Negative charged surface: 171.593  Volume: 225.5
  Hydrophobic surface: 117.784  Hydrophilic surface: 341.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs03809758
PUBCHEM-ZINC06585331