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PUBCHEM-ZINC04772021

 MMsINC code: MMs03168642
Type: Neutral
Formula: C13H13IN4O4
SMILES:   Ic1c2-c3n(ccn3)C=Nc2n(c1)C1OC(CO)C(O)C1O
InChI:   InChI=1/C13H13IN4O4/c14-6-3-18(13-10(21)9(20)7(4-19)22-13)12-8(6)11-15-1-2-17(11)5-16-12/h1-3,5,7,9-10,13,19-21H,4H2/t7-,9+,10-,13+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.175 g/mol  logS: -2.33009  SlogP: 0.1847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569803  Sterimol/B1: 2.85102  Sterimol/B2: 3.86126  Sterimol/B3: 5.0222
  Sterimol/B4: 5.32986  Sterimol/L: 14.7136 
 
 Surface and Volume Properties
  Accessible surface: 529.709  Positive charged surface: 324.191  Negative charged surface: 205.518  Volume: 282.375
  Hydrophobic surface: 311.324  Hydrophilic surface: 218.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.