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PUBCHEM-ZINC05487109

 MMsINC code: MMs03283435
Type: Neutral
Formula: C11H13N5O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2nc(nc(N)c2nc1)C=O
InChI:   InChI=1/C11H13N5O5/c12-9-6-10(15-5(2-18)14-9)16(3-13-6)11-8(20)7(19)4(1-17)21-11/h2-4,7-8,11,17,19-20H,1H2,(H2,12,14,15)/t4-,7+,8-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.255 g/mol  logS: -0.80061  SlogP: -2.072  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0710767  Sterimol/B1: 2.97324  Sterimol/B2: 3.06152  Sterimol/B3: 3.55041
  Sterimol/B4: 6.14506  Sterimol/L: 13.9626 
 
 Surface and Volume Properties
  Accessible surface: 479.382  Positive charged surface: 353.119  Negative charged surface: 126.263  Volume: 241.75
  Hydrophobic surface: 147.612  Hydrophilic surface: 331.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03283436
PUBCHEM-ZINC05487109