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IBS-ZINC02318971

 MMsINC code: MMs01831292
Type: Neutral
Formula: C12H10IN5
SMILES:   Ic1ccc(Nc2ncnc3n(ncc23)C)cc1
InChI:   InChI=1/C12H10IN5/c1-18-12-10(6-16-18)11(14-7-15-12)17-9-4-2-8(13)3-5-9/h2-7H,1H3,(H,14,15,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.151 g/mol  logS: -4.15207  SlogP: 3.0707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217626  Sterimol/B1: 2.59778  Sterimol/B2: 2.70532  Sterimol/B3: 4.22174
  Sterimol/B4: 4.49112  Sterimol/L: 16.3661 
 
 Surface and Volume Properties
  Accessible surface: 485.62  Positive charged surface: 285.421  Negative charged surface: 193.976  Volume: 247.375
  Hydrophobic surface: 401.17  Hydrophilic surface: 84.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.