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AURORAFEINCHEMIE-ZINC04956572

 MMsINC code: MMs00471888
Type: Neutral
Formula: C17H19N3O3
SMILES:   O1CC(O)C(O)CC1Nc1ccc(N=Nc2ccccc2)cc1
InChI:   InChI=1/C17H19N3O3/c21-15-10-17(23-11-16(15)22)18-12-6-8-14(9-7-12)20-19-13-4-2-1-3-5-13/h1-9,15-18,21-22H,10-11H2/b20-19+/t15-,16+,17+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.357 g/mol  logS: -3.04304  SlogP: 2.9821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263093  Sterimol/B1: 3.38613  Sterimol/B2: 3.56715  Sterimol/B3: 3.78089
  Sterimol/B4: 5.88782  Sterimol/L: 18.6869 
 
 Surface and Volume Properties
  Accessible surface: 583.716  Positive charged surface: 364.265  Negative charged surface: 219.45  Volume: 298.375
  Hydrophobic surface: 472.662  Hydrophilic surface: 111.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.