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ALFAAESAR-ZINC04244878

MMsINC code: MMs00024589

Type: Neutral
Formula: C3H3IN2
SMILES:   Ic1nc[nH]c1
InChI:   InChI=1/C3H3IN2/c4-3-1-5-2-6-3/h1-2H,(H,5,6)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=4.17709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.975 g/mol  logS: -1.29188  SlogP: 1.0143  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.82182e-07  Sterimol/B1: 2.35799  Sterimol/B2: 2.35801  Sterimol/B3: 2.4461
  Sterimol/B4: 3.95394  Sterimol/L: 8.99108 
 
 Surface and Volume Properties
  Accessible surface: 266.996  Positive charged surface: 117.87  Negative charged surface: 149.127  Volume: 103.625
  Hydrophobic surface: 186.839  Hydrophilic surface: 80.157
 
 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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Ions/Tautomers related molecules


MMs00024590
ALFAAESAR-ZINC04244878