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NCID-ZINC01704311

 MMsINC code: MMs02333140
Type: Neutral
Formula: C11H13IN4O4
SMILES:   Ic1c2c(ncnc2N)n(c1)C1OC(CO)C(O)C1O
InChI:   InChI=1/C11H13IN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/t5-,7+,8-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.153 g/mol  logS: -2.29696  SlogP: -0.6749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784858  Sterimol/B1: 3.44048  Sterimol/B2: 3.50385  Sterimol/B3: 4.42963
  Sterimol/B4: 5.90654  Sterimol/L: 13.8283 
 
 Surface and Volume Properties
  Accessible surface: 500.391  Positive charged surface: 308.039  Negative charged surface: 187.339  Volume: 259
  Hydrophobic surface: 233.208  Hydrophilic surface: 267.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02333141
NCID-ZINC01704311