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PUBCHEM-ZINC05941168

 MMsINC code: MMs03454262
Type: Neutral
Formula: C10H11F2N5O3
SMILES:   FC1(F)C(O)C(OC1n1c2ncnc(N)c2nc1)CO
InChI:   InChI=1/C10H11F2N5O3/c11-10(12)6(19)4(1-18)20-9(10)17-3-16-5-7(13)14-2-15-8(5)17/h2-4,6,9,18-19H,1H2,(H2,13,14,15)/t4-,6-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.226 g/mol  logS: -1.86856  SlogP: -0.1902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0968507  Sterimol/B1: 2.78977  Sterimol/B2: 2.86313  Sterimol/B3: 4.60152
  Sterimol/B4: 5.41855  Sterimol/L: 13.0003 
 
 Surface and Volume Properties
  Accessible surface: 445.82  Positive charged surface: 305.273  Negative charged surface: 140.547  Volume: 221
  Hydrophobic surface: 133.036  Hydrophilic surface: 312.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03454263
PUBCHEM-ZINC05941168