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APOLLO-ZINC00967464

 MMsINC code: MMs00048944
Type: Neutral
Formula: C4H6IN2+
SMILES:   Ic1[nH+]ccn1C
InChI:   InChI=1/C4H5IN2/c1-7-3-2-6-4(7)5/h2-3H,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.6377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.01 g/mol  logS: -1.45198  SlogP: 0.803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427806  Sterimol/B1: 2.38123  Sterimol/B2: 2.38254  Sterimol/B3: 3.537
  Sterimol/B4: 5.49895  Sterimol/L: 8.00838 
 
 Surface and Volume Properties
  Accessible surface: 294.191  Positive charged surface: 197.364  Negative charged surface: 96.827  Volume: 124.125
  Hydrophobic surface: 185.244  Hydrophilic surface: 108.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs00048945
APOLLO-ZINC00967464