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NCID-ZINC01579078

 MMsINC code: MMs02236938
Type: Neutral
Formula: C12H16N6O5
SMILES:   O1C(CNC(OC)=O)C(O)C(O)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C12H16N6O5/c1-22-12(21)14-2-5-7(19)8(20)11(23-5)18-4-17-6-9(13)15-3-16-10(6)18/h3-5,7-8,11,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t5-,7-,8+,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.297 g/mol  logS: -1.41461  SlogP: -1.5208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101655  Sterimol/B1: 2.25272  Sterimol/B2: 4.33414  Sterimol/B3: 4.41146
  Sterimol/B4: 8.25173  Sterimol/L: 16.4839 
 
 Surface and Volume Properties
  Accessible surface: 553.315  Positive charged surface: 438.7  Negative charged surface: 114.615  Volume: 275.375
  Hydrophobic surface: 237.824  Hydrophilic surface: 315.491
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02236939
NCID-ZINC01579078