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PUBCHEM-ZINC05117753

 MMsINC code: MMs03205310
Type: Neutral
Formula: C10H14N6O3
SMILES:   O1C(CO)C(O)CC1n1c2nc(nc(N)c2nc1)N
InChI:   InChI=1/C10H14N6O3/c11-8-7-9(15-10(12)14-8)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H4,11,12,14,15)/t4-,5+,6+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.5518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.261 g/mol  logS: -1.68961  SlogP: -1.2731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0745014  Sterimol/B1: 2.54741  Sterimol/B2: 3.33487  Sterimol/B3: 3.58593
  Sterimol/B4: 6.19931  Sterimol/L: 13.5966 
 
 Surface and Volume Properties
  Accessible surface: 473.976  Positive charged surface: 371.198  Negative charged surface: 102.778  Volume: 228.75
  Hydrophobic surface: 160.862  Hydrophilic surface: 313.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.