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APOLLO-ZINC01095289

 MMsINC code: MMs00049063
Type: Neutral
Formula: C4H5IN2
SMILES:   Ic1n(cnc1)C
InChI:   InChI=1/C4H5IN2/c1-7-3-6-2-4(7)5/h2-3H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.85155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.002 g/mol  logS: -1.18589  SlogP: 1.3839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505609  Sterimol/B1: 2.36571  Sterimol/B2: 2.51315  Sterimol/B3: 4.01651
  Sterimol/B4: 4.94763  Sterimol/L: 8.15644 
 
 Surface and Volume Properties
  Accessible surface: 288.716  Positive charged surface: 168.739  Negative charged surface: 119.977  Volume: 119.375
  Hydrophobic surface: 269.428  Hydrophilic surface: 19.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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


MMs00049064
APOLLO-ZINC01095289