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ASINEX-ZINC00721980

 MMsINC code: MMs00153420
Type: Neutral
Formula: C22H17N5O
SMILES:   Oc1ccc(cc1)\C=N\N=C/1\N=C(C(=NN\1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H17N5O/c28-19-13-11-16(12-14-19)15-23-26-22-24-20(17-7-3-1-4-8-17)21(25-27-22)18-9-5-2-6-10-18/h1-15,28H,(H,24,26,27)/b23-15+

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Potential Energy
Epot(MMFF94)=145.233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.412 g/mol  logS: -6.20783  SlogP: 3.5789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223853  Sterimol/B1: 2.52417  Sterimol/B2: 2.8131  Sterimol/B3: 3.32289
  Sterimol/B4: 8.93404  Sterimol/L: 18.6512 
 
 Surface and Volume Properties
  Accessible surface: 634.723  Positive charged surface: 377.616  Negative charged surface: 257.106  Volume: 351.25
  Hydrophobic surface: 471.061  Hydrophilic surface: 163.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.