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NCID-ZINC01696771

 MMsINC code: MMs02327488
Type: Neutral
Formula: C11H9IN6
SMILES:   Ic1ccc(Nc2nc(nc(N)c2C#N)N)cc1
InChI:   InChI=1/C11H9IN6/c12-6-1-3-7(4-2-6)16-10-8(5-13)9(14)17-11(15)18-10/h1-4H,(H5,14,15,16,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.8723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.139 g/mol  logS: -3.91653  SlogP: 1.86088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288423  Sterimol/B1: 2.10818  Sterimol/B2: 3.25911  Sterimol/B3: 4.50452
  Sterimol/B4: 5.86756  Sterimol/L: 14.9739 
 
 Surface and Volume Properties
  Accessible surface: 482.251  Positive charged surface: 244.185  Negative charged surface: 238.066  Volume: 240.75
  Hydrophobic surface: 234.026  Hydrophilic surface: 248.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.