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PUBCHEM-ZINC05117029

 MMsINC code: MMs03204652
Type: Neutral
Formula: C10H14N6O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2c(nc1N)nc(nc2)N
InChI:   InChI=1/C10H14N6O4/c11-9-13-1-3-7(14-9)15-10(12)16(3)8-6(19)5(18)4(2-17)20-8/h1,4-6,8,17-19H,2H2,(H4,11,12,13,14,15)/t4-,5-,6-,8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.2747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.26 g/mol  logS: -1.57578  SlogP: -2.3023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844268  Sterimol/B1: 2.78249  Sterimol/B2: 3.24118  Sterimol/B3: 4.17051
  Sterimol/B4: 5.63119  Sterimol/L: 14.3161 
 
 Surface and Volume Properties
  Accessible surface: 472.362  Positive charged surface: 347.491  Negative charged surface: 124.87  Volume: 234.625
  Hydrophobic surface: 124.354  Hydrophilic surface: 348.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03204653
PUBCHEM-ZINC05117029