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NANOSIN-ZINC04750699

 MMsINC code: MMs02211796
Type: Neutral
Formula: C22H16N4O
SMILES:   O(C)c1ccccc1N\N=C/1\c2c(-c3nc4c(nc\13)cccc4)cccc2
InChI:   InChI=1/C22H16N4O/c1-27-19-13-7-6-12-18(19)25-26-21-15-9-3-2-8-14(15)20-22(21)24-17-11-5-4-10-16(17)23-20/h2-13,25H,1H3/b26-21-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.397 g/mol  logS: -5.32579  SlogP: 4.4833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00285119  Sterimol/B1: 2.37106  Sterimol/B2: 2.3793  Sterimol/B3: 4.61877
  Sterimol/B4: 9.5111  Sterimol/L: 14.7884 
 
 Surface and Volume Properties
  Accessible surface: 608.894  Positive charged surface: 367.334  Negative charged surface: 235.879  Volume: 339
  Hydrophobic surface: 534.993  Hydrophilic surface: 73.901
 
 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.