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KEYORGANICS-ZINC01401883

 MMsINC code: MMs02107028
Type: Neutral
Formula: C14H14IN4+
SMILES:   Ic1ccc(Nc2[nH+]ccc(N(C)C)c2C#N)cc1
InChI:   InChI=1/C14H13IN4/c1-19(2)13-7-8-17-14(12(13)9-16)18-11-5-3-10(15)4-6-11/h3-8H,1-2H3,(H,17,18)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.198 g/mol  logS: -3.30379  SlogP: 2.78658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065982  Sterimol/B1: 2.63001  Sterimol/B2: 3.87741  Sterimol/B3: 4.24702
  Sterimol/B4: 5.53583  Sterimol/L: 16.6513 
 
 Surface and Volume Properties
  Accessible surface: 528.769  Positive charged surface: 315.139  Negative charged surface: 213.631  Volume: 278.625
  Hydrophobic surface: 424.936  Hydrophilic surface: 103.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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


MMs02107029
KEYORGANICS-ZINC01401883