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IBS-ZINC00478600

 MMsINC code: MMs01736573
Type: Neutral
Formula: C18H14N4O3
SMILES:   O=C1NC=C(\C=C(\C#N)/C(OCC)=O)C(Nc2ccccc2)=C1C#N
InChI:   InChI=1/C18H14N4O3/c1-2-25-18(24)12(9-19)8-13-11-21-17(23)15(10-20)16(13)22-14-6-4-3-5-7-14/h3-8,11H,2H2,1H3,(H2,21,22,23)/b12-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.335 g/mol  logS: -4.3714  SlogP: 1.90297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109866  Sterimol/B1: 3.68718  Sterimol/B2: 3.97721  Sterimol/B3: 4.64774
  Sterimol/B4: 7.09832  Sterimol/L: 16.122 
 
 Surface and Volume Properties
  Accessible surface: 573.218  Positive charged surface: 313.692  Negative charged surface: 256.521  Volume: 311.875
  Hydrophobic surface: 313.577  Hydrophilic surface: 259.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.