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CHEMDIV-ZINC00226829

 MMsINC code: MMs00844605
Type: Neutral
Formula: C17H17N3O3
SMILES:   O(CC)c1ccc(cc1)C1=Nc2n(nc(c2)C(OC)=O)C(=C1)C
InChI:   InChI=1/C17H17N3O3/c1-4-23-13-7-5-12(6-8-13)14-9-11(2)20-16(18-14)10-15(19-20)17(21)22-3/h5-10H,4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.9109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.341 g/mol  logS: -3.88954  SlogP: 3.0636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00631766  Sterimol/B1: 2.37566  Sterimol/B2: 2.37713  Sterimol/B3: 3.85077
  Sterimol/B4: 5.79055  Sterimol/L: 20.4046 
 
 Surface and Volume Properties
  Accessible surface: 586.821  Positive charged surface: 370.908  Negative charged surface: 215.913  Volume: 297.625
  Hydrophobic surface: 475.654  Hydrophilic surface: 111.167
 
 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.