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APOLLO-ZINC02531019

 MMsINC code: MMs00053014
Type: Tautomer
Formula: C3H3IN2
SMILES:   Ic1[nH]ccn1
InChI:   InChI=1/C3H3IN2/c4-3-5-1-2-6-3/h1-2H,(H,5,6)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.74989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.975 g/mol  logS: -1.58236  SlogP: 1.0143  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.00661e-07  Sterimol/B1: 2.35633  Sterimol/B2: 2.35967  Sterimol/B3: 2.46641
  Sterimol/B4: 3.67847  Sterimol/L: 8.96482 
 
 Surface and Volume Properties
  Accessible surface: 269.722  Positive charged surface: 114.555  Negative charged surface: 155.166  Volume: 102
  Hydrophobic surface: 186.699  Hydrophilic surface: 83.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs00053013
APOLLO-ZINC02531019