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PUBCHEM-ZINC00334520

 MMsINC code: MMs02657415
Type: Neutral
Formula: C5H5IN2
SMILES:   Ic1ccncc1N
InChI:   InChI=1/C5H5IN2/c6-4-1-2-8-3-5(4)7/h1-3H,7H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.013 g/mol  logS: -0.83914  SlogP: 1.2684  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.09136e-07  Sterimol/B1: 2.35666  Sterimol/B2: 2.35934  Sterimol/B3: 4.46479
  Sterimol/B4: 4.57142  Sterimol/L: 8.59219 
 
 Surface and Volume Properties
  Accessible surface: 296.126  Positive charged surface: 159.457  Negative charged surface: 136.669  Volume: 128.125
  Hydrophobic surface: 230.804  Hydrophilic surface: 65.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.