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PUBCHEM-ZINC05141063

 MMsINC code: MMs03212731
Type: Neutral
Formula: C13H16N4O6
SMILES:   O1C(CO)C(O)C(O)C1n1cc(c2c1ncnc2N)C(OC)=O
InChI:   InChI=1/C13H16N4O6/c1-22-13(21)5-2-17(11-7(5)10(14)15-4-16-11)12-9(20)8(19)6(3-18)23-12/h2,4,6,8-9,12,18-20H,3H2,1H3,(H2,14,15,16)/t6-,8-,9-,12+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.293 g/mol  logS: -1.68717  SlogP: -1.4929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0957182  Sterimol/B1: 2.40189  Sterimol/B2: 3.24608  Sterimol/B3: 3.68013
  Sterimol/B4: 10.0607  Sterimol/L: 12.7699 
 
 Surface and Volume Properties
  Accessible surface: 527.128  Positive charged surface: 403.634  Negative charged surface: 118.698  Volume: 272
  Hydrophobic surface: 228.88  Hydrophilic surface: 298.248
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.