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CHEMBLOCK-ZINC00033502

 MMsINC code: MMs00486247
Type: Neutral
Formula: C11H14IN2+
SMILES:   Ic1cc2c([nH]c(C)c2CC[NH3+])cc1
InChI:   InChI=1/C11H13IN2/c1-7-9(4-5-13)10-6-8(12)2-3-11(10)14-7/h2-3,6,14H,4-5,13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.8709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.151 g/mol  logS: -2.68169  SlogP: 1.86529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612976  Sterimol/B1: 2.40621  Sterimol/B2: 2.65348  Sterimol/B3: 2.91513
  Sterimol/B4: 8.93076  Sterimol/L: 11.7905 
 
 Surface and Volume Properties
  Accessible surface: 447.372  Positive charged surface: 259.88  Negative charged surface: 182.773  Volume: 220.25
  Hydrophobic surface: 337.25  Hydrophilic surface: 110.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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


MMs00486248
CHEMBLOCK-ZINC00033502