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PUBCHEM-ZINC05551128

 MMsINC code: MMs03304697
Type: Neutral
Formula: C11H15N5O4
SMILES:   O1C(CO)C(O)(C)C(O)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C11H15N5O4/c1-11(19)5(2-17)20-10(7(11)18)16-4-15-6-8(12)13-3-14-9(6)16/h3-5,7,10,17-19H,2H2,1H3,(H2,12,13,14)/t5-,7+,10+,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.272 g/mol  logS: -1.28989  SlogP: -1.4944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13931  Sterimol/B1: 2.27901  Sterimol/B2: 3.72149  Sterimol/B3: 4.18482
  Sterimol/B4: 5.31638  Sterimol/L: 13.3207 
 
 Surface and Volume Properties
  Accessible surface: 452.952  Positive charged surface: 337.909  Negative charged surface: 115.043  Volume: 237.875
  Hydrophobic surface: 157.505  Hydrophilic surface: 295.447
 
 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.