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NCID-ZINC05351019

 MMsINC code: MMs02453923
Type: Ionized
Formula: C11H10IN6O4-
SMILES:   Ic1c2-c3n(nnn3)C=Nc2n(c1)C1OC(CO)C(O)C1[O-]
InChI:   InChI=1/C11H10IN6O4/c12-4-1-17(11-8(21)7(20)5(2-19)22-11)9-6(4)10-14-15-16-18(10)3-13-9/h1,3,5,7-8,11,19-20H,2H2/q-1/t5-,7+,8+,11+/m0/s1

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Potential Energy
Epot(MMFF94)=68.2106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.143 g/mol  logS: -1.74797  SlogP: -0.5871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12233  Sterimol/B1: 3.80215  Sterimol/B2: 4.55634  Sterimol/B3: 4.68298
  Sterimol/B4: 6.02971  Sterimol/L: 14.3492 
 
 Surface and Volume Properties
  Accessible surface: 504.792  Positive charged surface: 216.181  Negative charged surface: 254.46  Volume: 266.375
  Hydrophobic surface: 296.833  Hydrophilic surface: 207.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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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Parent related molecule:


MMs02453922
NCID-ZINC05351019