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IBS-ZINC04033863

 MMsINC code: MMs01876176
Type: Neutral
Formula: C24H22N6O
SMILES:   O=C(N\N=C\C=C\c1ccccc1)c1[nH]nc(c1)-c1c(n(nc1C)-c1ccccc1)C
InChI:   InChI=1/C24H22N6O/c1-17-23(18(2)30(29-17)20-13-7-4-8-14-20)21-16-22(27-26-21)24(31)28-25-15-9-12-19-10-5-3-6-11-19/h3-16H,1-2H3,(H,26,27)(H,28,31)/b12-9+,25-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.481 g/mol  logS: -5.8088  SlogP: 4.30824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145081  Sterimol/B1: 2.11745  Sterimol/B2: 2.1262  Sterimol/B3: 4.61648
  Sterimol/B4: 7.17517  Sterimol/L: 25.6603 
 
 Surface and Volume Properties
  Accessible surface: 745.606  Positive charged surface: 406.795  Negative charged surface: 334.658  Volume: 402.375
  Hydrophobic surface: 584.455  Hydrophilic surface: 161.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.