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ACROSORGANICS-ZINC02547891

 MMsINC code: MMs00014170
Type: Neutral
Formula: C4H5IN2
SMILES:   Ic1cn(nc1)C
InChI:   InChI=1/C4H5IN2/c1-7-3-4(5)2-6-7/h2-3H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.7474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.002 g/mol  logS: -0.70645  SlogP: 1.3839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372885  Sterimol/B1: 2.35843  Sterimol/B2: 2.51297  Sterimol/B3: 3.28598
  Sterimol/B4: 3.74876  Sterimol/L: 9.72655 
 
 Surface and Volume Properties
  Accessible surface: 297.556  Positive charged surface: 158.02  Negative charged surface: 139.536  Volume: 118.875
  Hydrophobic surface: 258.371  Hydrophilic surface: 39.185
 
 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: no related molecules available.