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PUBCHEM-ZINC05888652

 MMsINC code: MMs03430480
Type: Neutral
Formula: C15H13N3O2
SMILES:   O=C1N(CC)C(=O)/C(=C/c2cccnc2)/C(C)=C1C#N
InChI:   InChI=1/C15H13N3O2/c1-3-18-14(19)12(7-11-5-4-6-17-9-11)10(2)13(8-16)15(18)20/h4-7,9H,3H2,1-2H3/b12-7-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.2178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.288 g/mol  logS: -2.76883  SlogP: 1.69378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110546  Sterimol/B1: 2.42652  Sterimol/B2: 2.57171  Sterimol/B3: 4.38094
  Sterimol/B4: 8.38325  Sterimol/L: 13.8642 
 
 Surface and Volume Properties
  Accessible surface: 479.869  Positive charged surface: 309.39  Negative charged surface: 170.479  Volume: 255.625
  Hydrophobic surface: 331.056  Hydrophilic surface: 148.813
 
 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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Ions/Tautomers related molecules: no related molecules available.