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CHEMDIV-ZINC01104286

 MMsINC code: MMs00862808
Type: Neutral
Formula: C21H17N6+
SMILES:   [nH+]1c2n(c3c1cccc3)C(n1nnc3c1cccc3)=CC(CCC)=C2C#N
InChI:   InChI=1/C21H16N6/c1-2-7-14-12-20(27-19-11-6-4-9-17(19)24-25-27)26-18-10-5-3-8-16(18)23-21(26)15(14)13-22/h3-6,8-12H,2,7H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.409 g/mol  logS: -5.9695  SlogP: 3.45497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573469  Sterimol/B1: 2.45168  Sterimol/B2: 3.64739  Sterimol/B3: 5.0654
  Sterimol/B4: 9.78522  Sterimol/L: 14.8655 
 
 Surface and Volume Properties
  Accessible surface: 599.006  Positive charged surface: 330.216  Negative charged surface: 268.79  Volume: 343
  Hydrophobic surface: 419.671  Hydrophilic surface: 179.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs00862809
CHEMDIV-ZINC01104286