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NANOSIN-ZINC04737672

 MMsINC code: MMs02210086
Type: Neutral
Formula: C18H16N4O2
SMILES:   Oc1ccccc1\C=N\NC1=Nc2c(cccc2)C(=O)N1CC=C
InChI:   InChI=1/C18H16N4O2/c1-2-11-22-17(24)14-8-4-5-9-15(14)20-18(22)21-19-12-13-7-3-6-10-16(13)23/h2-10,12,23H,1,11H2,(H,20,21)/b19-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.352 g/mol  logS: -4.0681  SlogP: 2.6452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024577  Sterimol/B1: 2.097  Sterimol/B2: 2.43463  Sterimol/B3: 3.71969
  Sterimol/B4: 10.2596  Sterimol/L: 15.7103 
 
 Surface and Volume Properties
  Accessible surface: 566.465  Positive charged surface: 340.582  Negative charged surface: 225.883  Volume: 307.125
  Hydrophobic surface: 412.296  Hydrophilic surface: 154.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.