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CHEMBLOCK-ZINC00078728

 MMsINC code: MMs00494440
Type: Neutral
Formula: C20H17N3O3
SMILES:   O(CC)c1ccc(N2C3=NC(=O)N(C)C(=O)C3=Cc3c2cccc3)cc1
InChI:   InChI=1/C20H17N3O3/c1-3-26-15-10-8-14(9-11-15)23-17-7-5-4-6-13(17)12-16-18(23)21-20(25)22(2)19(16)24/h4-12H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.374 g/mol  logS: -5.0737  SlogP: 3.6109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546762  Sterimol/B1: 3.16608  Sterimol/B2: 4.30482  Sterimol/B3: 5.2226
  Sterimol/B4: 7.87765  Sterimol/L: 15.8663 
 
 Surface and Volume Properties
  Accessible surface: 593.244  Positive charged surface: 382.595  Negative charged surface: 210.65  Volume: 325.125
  Hydrophobic surface: 467.657  Hydrophilic surface: 125.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.