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APOLLO-ZINC00967464

 MMsINC code: MMs00048945
Type: Tautomer
Formula: C4H5IN2
SMILES:   Ic1nccn1C
InChI:   InChI=1/C4H5IN2/c1-7-3-2-6-4(7)5/h2-3H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.83811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.002 g/mol  logS: -1.47637  SlogP: 1.3839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492799  Sterimol/B1: 2.36345  Sterimol/B2: 2.51283  Sterimol/B3: 2.81932
  Sterimol/B4: 5.80743  Sterimol/L: 8.21703 
 
 Surface and Volume Properties
  Accessible surface: 291.452  Positive charged surface: 156.008  Negative charged surface: 135.444  Volume: 120.625
  Hydrophobic surface: 245.027  Hydrophilic surface: 46.425
 
 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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Parent related molecule:


MMs00048944
APOLLO-ZINC00967464