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ASINEX-ZINC04893891

 MMsINC code: MMs00397098
Type: Neutral
Formula: C24H19N5O2
SMILES:   Oc1ccc(N=Nc2c3c(ccc2)cccc3)cc1\C=N/NC(=O)c1ccc(N)cc1
InChI:   InChI=1/C24H19N5O2/c25-19-10-8-17(9-11-19)24(31)29-26-15-18-14-20(12-13-23(18)30)27-28-22-7-3-5-16-4-1-2-6-21(16)22/h1-15,30H,25H2,(H,29,31)/b26-15-,28-27+

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Potential Energy
Epot(MMFF94)=166.169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.449 g/mol  logS: -6.66776  SlogP: 5.3069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624643  Sterimol/B1: 2.97053  Sterimol/B2: 4.06834  Sterimol/B3: 7.00301
  Sterimol/B4: 7.6243  Sterimol/L: 16.4682 
 
 Surface and Volume Properties
  Accessible surface: 680.994  Positive charged surface: 383.349  Negative charged surface: 285.218  Volume: 385.75
  Hydrophobic surface: 492.799  Hydrophilic surface: 188.195
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.