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ENAMINE-ZINC06315562

 MMsINC code: MMs01661344
Type: Tautomer
Formula: C14H9N5
SMILES:   N=C(C(Cc1ccc(cc1)C#N)C#N)C(C#N)C#N
InChI:   InChI=1/C14H9N5/c15-6-11-3-1-10(2-4-11)5-12(7-16)14(19)13(8-17)9-18/h1-4,12-13,19H,5H2/b19-14+/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.0701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.261 g/mol  logS: -2.94802  SlogP: 1.92368  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.104427  Sterimol/B1: 2.7935  Sterimol/B2: 3.40944  Sterimol/B3: 4.49852
  Sterimol/B4: 5.07758  Sterimol/L: 16.1708 
 
 Surface and Volume Properties
  Accessible surface: 477.496  Positive charged surface: 208.223  Negative charged surface: 269.273  Volume: 240.75
  Hydrophobic surface: 169.875  Hydrophilic surface: 307.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01661343
ENAMINE-ZINC06315562