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PUBCHEM-ZINC06161140

 MMsINC code: MMs03572407
Type: Neutral
Formula: C10H13N4O5+
SMILES:   [OH+]=C1N=CNc2n(cnc12)C1OC(CO)C(O)C1O
InChI:   InChI=1/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/p+1/t4-,6+,7+,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.66 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.237 g/mol  logS: -0.54321  SlogP: -2.4858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071131  Sterimol/B1: 2.92028  Sterimol/B2: 3.47187  Sterimol/B3: 3.69996
  Sterimol/B4: 5.31087  Sterimol/L: 12.556 
 
 Surface and Volume Properties
  Accessible surface: 435.531  Positive charged surface: 319.756  Negative charged surface: 115.775  Volume: 221
  Hydrophobic surface: 151.648  Hydrophilic surface: 283.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  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


MMs03572408
PUBCHEM-ZINC06161140