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ACROSORGANICS-ZINC00124251

 MMsINC code: MMs00004316
Type: Neutral
Formula: C5H5IN2
SMILES:   Ic1ccc(nc1)N
InChI:   InChI=1/C5H5IN2/c6-4-1-2-5(7)8-3-4/h1-3H,(H2,7,8)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.4578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.013 g/mol  logS: -1.1504  SlogP: 1.2684  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.46852e-07  Sterimol/B1: 2.35667  Sterimol/B2: 2.35933  Sterimol/B3: 2.44293
  Sterimol/B4: 4.79549  Sterimol/L: 10.5029 
 
 Surface and Volume Properties
  Accessible surface: 303.893  Positive charged surface: 145.535  Negative charged surface: 158.359  Volume: 128.625
  Hydrophobic surface: 214.333  Hydrophilic surface: 89.56
 
 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


MMs00004317
ACROSORGANICS-ZINC00124251