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IBS-ZINC04815720

 MMsINC code: MMs01898068
Type: Neutral
Formula: C24H20N6O
SMILES:   O=C(N\N=C\c1c2c([nH]c1C)cccc2)Cn1c2c(nc1-c1ncccc1)cccc2
InChI:   InChI=1/C24H20N6O/c1-16-18(17-8-2-3-9-19(17)27-16)14-26-29-23(31)15-30-22-12-5-4-10-20(22)28-24(30)21-11-6-7-13-25-21/h2-14,27H,15H2,1H3,(H,29,31)/b26-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.465 g/mol  logS: -5.87791  SlogP: 4.30472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0870091  Sterimol/B1: 2.28312  Sterimol/B2: 5.54563  Sterimol/B3: 6.22225
  Sterimol/B4: 8.02863  Sterimol/L: 18.84 
 
 Surface and Volume Properties
  Accessible surface: 711.671  Positive charged surface: 429.235  Negative charged surface: 276.621  Volume: 394.125
  Hydrophobic surface: 598.034  Hydrophilic surface: 113.637
 
 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.