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MAYBRIDGE-ZINC00130561

 MMsINC code: MMs02137215
Type: Neutral
Formula: C18H14N4O2
SMILES:   O=C1N(c2ccc(cc2)C)C(=O)Nc2n(ncc12)-c1ccccc1
InChI:   InChI=1/C18H14N4O2/c1-12-7-9-13(10-8-12)21-17(23)15-11-19-22(16(15)20-18(21)24)14-5-3-2-4-6-14/h2-11H,1H3,(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.336 g/mol  logS: -4.59486  SlogP: 3.37302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434752  Sterimol/B1: 3.50419  Sterimol/B2: 3.74469  Sterimol/B3: 3.8264
  Sterimol/B4: 5.85335  Sterimol/L: 17.393 
 
 Surface and Volume Properties
  Accessible surface: 554.507  Positive charged surface: 302.682  Negative charged surface: 251.825  Volume: 294.25
  Hydrophobic surface: 455.555  Hydrophilic surface: 98.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.