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PUBCHEM-ZINC05739550

 MMsINC code: MMs03367729
Type: Neutral
Formula: C22H16N4O2
SMILES:   O1c2c(C3N(N=C(C3)c3cccnc3)C13c1c(NC3=O)cccc1)cccc2
InChI:   InChI=1/C22H16N4O2/c27-21-22(16-8-2-3-9-17(16)24-21)26-19(15-7-1-4-10-20(15)28-22)12-18(25-26)14-6-5-11-23-13-14/h1-11,13,19H,12H2,(H,24,27)/t19-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.396 g/mol  logS: -4.47196  SlogP: 3.8372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150907  Sterimol/B1: 2.48918  Sterimol/B2: 4.24854  Sterimol/B3: 4.49058
  Sterimol/B4: 10.0485  Sterimol/L: 15.2101 
 
 Surface and Volume Properties
  Accessible surface: 589.809  Positive charged surface: 358.822  Negative charged surface: 230.987  Volume: 337.375
  Hydrophobic surface: 485.695  Hydrophilic surface: 104.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.