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NCID-ZINC05574881

 MMsINC code: MMs02477217
Type: Neutral
Formula: C12H12FN5O6
SMILES:   Fc1nc(N)c2ncn(c2n1)C1OC(COC=O)C(OC=O)C1O
InChI:   InChI=1/C12H12FN5O6/c13-12-16-9(14)6-10(17-12)18(2-15-6)11-7(21)8(23-4-20)5(24-11)1-22-3-19/h2-5,7-8,11,21H,1H2,(H2,14,16,17)/t5-,7+,8+,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.255 g/mol  logS: -2.87338  SlogP: -1.384  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0781228  Sterimol/B1: 3.28962  Sterimol/B2: 3.74949  Sterimol/B3: 4.38039
  Sterimol/B4: 6.49481  Sterimol/L: 14.3587 
 
 Surface and Volume Properties
  Accessible surface: 521.491  Positive charged surface: 318.897  Negative charged surface: 202.594  Volume: 266.125
  Hydrophobic surface: 180.15  Hydrophilic surface: 341.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02477218
NCID-ZINC05574881