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PUBCHEM-ZINC05386196

 MMsINC code: MMs03254886
Type: Neutral
Formula: C12H13N5O4
SMILES:   O1C(CO)C(O)C(O)C1n1ncc2-c3n(ccn3)C=Nc12
InChI:   InChI=1/C12H13N5O4/c18-4-7-8(19)9(20)12(21-7)17-11-6(3-15-17)10-13-1-2-16(10)5-14-11/h1-3,5,7-9,12,18-20H,4H2/t7-,8+,9-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.267 g/mol  logS: -1.33139  SlogP: -1.0249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0797231  Sterimol/B1: 3.25648  Sterimol/B2: 3.44213  Sterimol/B3: 3.89966
  Sterimol/B4: 5.01536  Sterimol/L: 15.2716 
 
 Surface and Volume Properties
  Accessible surface: 498.207  Positive charged surface: 361.213  Negative charged surface: 136.994  Volume: 247.125
  Hydrophobic surface: 260.357  Hydrophilic surface: 237.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03254887
PUBCHEM-ZINC05386196