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ENAMINE-ZINC06565333

 MMsINC code: MMs01675076
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)=49.858 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: 0.0754935  Sterimol/B1: 2.82082  Sterimol/B2: 3.84165  Sterimol/B3: 3.92651
  Sterimol/B4: 4.39933  Sterimol/L: 15.3218 
 
 Surface and Volume Properties
  Accessible surface: 468.636  Positive charged surface: 240.772  Negative charged surface: 227.864  Volume: 238.375
  Hydrophobic surface: 262.305  Hydrophilic surface: 206.331
 
 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