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PUBCHEM-ZINC05605804

 MMsINC code: MMs03322734
Type: Neutral
Formula: C11H12IN4O5-
SMILES:   Ic1c2c(n(c1)C1OC(CO)C(O)C1[O-])c(O)nnc2N
InChI:   InChI=1/C11H12IN4O5/c12-3-1-16(6-5(3)9(13)14-15-10(6)20)11-8(19)7(18)4(2-17)21-11/h1,4,7-8,11,17-18H,2H2,(H2,13,14)(H,15,20)/q-1/t4-,7+,8-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=42.1449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.144 g/mol  logS: -0.91255  SlogP: -0.5311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589725  Sterimol/B1: 2.96077  Sterimol/B2: 2.98463  Sterimol/B3: 4.37058
  Sterimol/B4: 6.19558  Sterimol/L: 13.3774 
 
 Surface and Volume Properties
  Accessible surface: 481.588  Positive charged surface: 222.319  Negative charged surface: 253.242  Volume: 262.25
  Hydrophobic surface: 212.71  Hydrophilic surface: 268.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 1  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.