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ASINEX-ZINC00042648

 MMsINC code: MMs00063063
Type: Neutral
Formula: C16H14N4O2
SMILES:   O(C)c1nc(N)c(C#N)c(-c2ccc(OCC)cc2)c1C#N
InChI:   InChI=1/C16H14N4O2/c1-3-22-11-6-4-10(5-7-11)14-12(8-17)15(19)20-16(21-2)13(14)9-18/h4-7H,3H2,1-2H3,(H2,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.314 g/mol  logS: -4.02635  SlogP: 2.48147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445657  Sterimol/B1: 2.88179  Sterimol/B2: 3.79308  Sterimol/B3: 4.78439
  Sterimol/B4: 5.9351  Sterimol/L: 16.1059 
 
 Surface and Volume Properties
  Accessible surface: 546.903  Positive charged surface: 365.716  Negative charged surface: 179.598  Volume: 281.125
  Hydrophobic surface: 313.749  Hydrophilic surface: 233.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.