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NCID-ZINC05022869

 MMsINC code: MMs02429076
Type: Neutral
Formula: C11H12IN3O4
SMILES:   Ic1c2c(ncnc2)n(c1)C1OC(CO)C(O)C1O
InChI:   InChI=1/C11H12IN3O4/c12-6-2-15(10-5(6)1-13-4-14-10)11-9(18)8(17)7(3-16)19-11/h1-2,4,7-9,11,16-18H,3H2/t7-,8+,9+,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.138 g/mol  logS: -2.26482  SlogP: -0.2571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118057  Sterimol/B1: 3.45089  Sterimol/B2: 3.91648  Sterimol/B3: 4.56903
  Sterimol/B4: 5.62185  Sterimol/L: 12.8721 
 
 Surface and Volume Properties
  Accessible surface: 486.008  Positive charged surface: 304.838  Negative charged surface: 175.365  Volume: 250.875
  Hydrophobic surface: 285.963  Hydrophilic surface: 200.045
 
 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.