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CHEMDIV-ZINC01104286

 MMsINC code: MMs00862809
Type: Tautomer
Formula: C21H16N6
SMILES:   n12c(nc3c1cccc3)C(C#N)=C(C=C2n1nnc2c1cccc2)CCC
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

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.401 g/mol  logS: -5.99389  SlogP: 4.03587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0926402  Sterimol/B1: 3.23774  Sterimol/B2: 4.59766  Sterimol/B3: 5.73306
  Sterimol/B4: 7.61629  Sterimol/L: 14.0873 
 
 Surface and Volume Properties
  Accessible surface: 596.634  Positive charged surface: 307.313  Negative charged surface: 289.322  Volume: 337
  Hydrophobic surface: 437.784  Hydrophilic surface: 158.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs00862808
CHEMDIV-ZINC01104286