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ENAMINE-ZINC06565333

 MMsINC code: MMs01675075
Type: Tautomer
Formula: C14H12N4
SMILES:   N=C(C(Cc1ccc(cc1)C)C#N)C(C#N)C#N
InChI:   InChI=1/C14H12N4/c1-10-2-4-11(5-3-10)6-12(7-15)14(18)13(8-16)9-17/h2-5,12-13,18H,6H2,1H3/b18-14+/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.6665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.278 g/mol  logS: -3.07101  SlogP: 2.36041  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0936681  Sterimol/B1: 3.41374  Sterimol/B2: 3.8858  Sterimol/B3: 4.20115
  Sterimol/B4: 4.30974  Sterimol/L: 15.3629 
 
 Surface and Volume Properties
  Accessible surface: 478.791  Positive charged surface: 230.938  Negative charged surface: 247.853  Volume: 239.25
  Hydrophobic surface: 248.375  Hydrophilic surface: 230.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01675074
ENAMINE-ZINC06565333