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PUBCHEM-ZINC05551113

MMsINC code: MMs03304692

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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=95.4772 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: 0.0930551  Sterimol/B1: 2.22912  Sterimol/B2: 3.63035  Sterimol/B3: 4.71808
  Sterimol/B4: 4.83349  Sterimol/L: 13.6991 
 
 Surface and Volume Properties
  Accessible surface: 469.862  Positive charged surface: 355.512  Negative charged surface: 114.35  Volume: 239.25
  Hydrophobic surface: 170.122  Hydrophilic surface: 299.74
 
 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.