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PUBCHEM-ZINC04877987

 MMsINC code: MMs03181088
Type: Neutral
Formula: C11H16N6O4
SMILES:   O1C(CCO)C(O)C(O)C1n1c2nc(nc(N)c2nc1)N
InChI:   InChI=1/C11H16N6O4/c12-8-5-9(16-11(13)15-8)17(3-14-5)10-7(20)6(19)4(21-10)1-2-18/h3-4,6-7,10,18-20H,1-2H2,(H4,12,13,15,16)/t4-,6+,7+,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.287 g/mol  logS: -1.48707  SlogP: -1.9122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114349  Sterimol/B1: 2.66059  Sterimol/B2: 3.46297  Sterimol/B3: 4.05154
  Sterimol/B4: 5.66302  Sterimol/L: 14.6691 
 
 Surface and Volume Properties
  Accessible surface: 506.892  Positive charged surface: 409.499  Negative charged surface: 97.3921  Volume: 251.875
  Hydrophobic surface: 181.134  Hydrophilic surface: 325.758
 
 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


MMs03181089
PUBCHEM-ZINC04877987