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KEYORGANICS-ZINC01401883

 MMsINC code: MMs02107029
Type: Tautomer
Formula: C14H13IN4
SMILES:   Ic1ccc(Nc2nccc(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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.19 g/mol  logS: -3.32818  SlogP: 3.36748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577132  Sterimol/B1: 2.2782  Sterimol/B2: 4.60958  Sterimol/B3: 4.76052
  Sterimol/B4: 4.88424  Sterimol/L: 16.1508 
 
 Surface and Volume Properties
  Accessible surface: 522.461  Positive charged surface: 302.139  Negative charged surface: 220.323  Volume: 274.75
  Hydrophobic surface: 438.947  Hydrophilic surface: 83.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02107028
KEYORGANICS-ZINC01401883