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PUBCHEM-ZINC05495341

 MMsINC code: MMs03286300
Type: Neutral
Formula: C12H15N3O5
SMILES:   O1C(CO)C(O)C(O)C(O)C1n1c2ncccc2nc1
InChI:   InChI=1/C12H15N3O5/c16-4-7-8(17)9(18)10(19)12(20-7)15-5-14-6-2-1-3-13-11(6)15/h1-3,5,7-10,12,16-19H,4H2/t7-,8+,9+,10-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.268 g/mol  logS: -1.03956  SlogP: -1.5008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143857  Sterimol/B1: 2.90521  Sterimol/B2: 4.17337  Sterimol/B3: 4.36496
  Sterimol/B4: 5.59446  Sterimol/L: 12.2984 
 
 Surface and Volume Properties
  Accessible surface: 449.288  Positive charged surface: 335.706  Negative charged surface: 113.582  Volume: 240.875
  Hydrophobic surface: 254.482  Hydrophilic surface: 194.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03286301
PUBCHEM-ZINC05495341