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PUBCHEM-ZINC06119286

 MMsINC code: MMs03548258
Type: Neutral
Formula: C10H12FN5O4
SMILES:   Fc1ncnc2n(C3OC(CO)C(O)C3O)c(nc12)N
InChI:   InChI=1/C10H12FN5O4/c11-7-4-8(14-2-13-7)16(10(12)15-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,15)/t3-,5-,6-,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.235 g/mol  logS: -1.8594  SlogP: -1.7454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110378  Sterimol/B1: 2.49382  Sterimol/B2: 2.91528  Sterimol/B3: 4.37808
  Sterimol/B4: 5.84744  Sterimol/L: 12.8595 
 
 Surface and Volume Properties
  Accessible surface: 458.264  Positive charged surface: 316.728  Negative charged surface: 141.536  Volume: 227.25
  Hydrophobic surface: 153.397  Hydrophilic surface: 304.867
 
 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


MMs03548259
PUBCHEM-ZINC06119286