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PUBCHEM-ZINC05012728

 MMsINC code: MMs03189465
Type: Neutral
Formula: C11H12N6O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2N=Nn3c(ncc3)-c2nc1
InChI:   InChI=1/C11H12N6O4/c18-3-5-7(19)8(20)11(21-5)16-4-13-6-9-12-1-2-17(9)15-14-10(6)16/h1-2,4-5,7-8,11,18-20H,3H2/t5-,7+,8-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.255 g/mol  logS: -1.24135  SlogP: -0.686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054222  Sterimol/B1: 2.65861  Sterimol/B2: 3.12514  Sterimol/B3: 4.1107
  Sterimol/B4: 4.87469  Sterimol/L: 14.6285 
 
 Surface and Volume Properties
  Accessible surface: 472.32  Positive charged surface: 309.182  Negative charged surface: 163.138  Volume: 239.25
  Hydrophobic surface: 226.574  Hydrophilic surface: 245.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  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


MMs03189466
PUBCHEM-ZINC05012728