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PUBCHEM-ZINC06119152

 MMsINC code: MMs03548117
Type: Neutral
Formula: C13H13N5O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2N=C3N(C=CC=N3)C(=O)c2nc1
InChI:   InChI=1/C13H13N5O5/c19-4-6-8(20)9(21)12(23-6)18-5-15-7-10(18)16-13-14-2-1-3-17(13)11(7)22/h1-3,5-6,8-9,12,19-21H,4H2/t6-,8-,9-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.1668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.277 g/mol  logS: -1.21715  SlogP: -1.3685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402703  Sterimol/B1: 2.80977  Sterimol/B2: 3.40069  Sterimol/B3: 3.71999
  Sterimol/B4: 5.10581  Sterimol/L: 15.7796 
 
 Surface and Volume Properties
  Accessible surface: 511.956  Positive charged surface: 348.807  Negative charged surface: 163.149  Volume: 263.25
  Hydrophobic surface: 246.476  Hydrophilic surface: 265.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  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


MMs03548118
PUBCHEM-ZINC06119152