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PUBCHEM-ZINC06119255

 MMsINC code: MMs03548219
Type: Neutral
Formula: C11H14N4O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(c2nc1)CO
InChI:   InChI=1/C11H14N4O5/c16-1-5-7-10(13-3-12-5)15(4-14-7)11-9(19)8(18)6(2-17)20-11/h3-4,6,8-9,11,16-19H,1-2H2/t6-,8-,9-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.256 g/mol  logS: -0.85448  SlogP: -1.708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527671  Sterimol/B1: 2.24109  Sterimol/B2: 2.48659  Sterimol/B3: 3.84979
  Sterimol/B4: 6.58148  Sterimol/L: 14.0956 
 
 Surface and Volume Properties
  Accessible surface: 488.292  Positive charged surface: 384.173  Negative charged surface: 104.119  Volume: 239.875
  Hydrophobic surface: 201.959  Hydrophilic surface: 286.333
 
 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


MMs03548220
PUBCHEM-ZINC06119255