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IBS-ZINC04656434

 MMsINC code: MMs01887910
Type: Neutral
Formula: C19H21N3O3
SMILES:   O(CCC(C)C)c1ccc(cc1)C1=Nc2n(nc(c2)C(O)=O)C(=C1)C
InChI:   InChI=1/C19H21N3O3/c1-12(2)8-9-25-15-6-4-14(5-7-15)16-10-13(3)22-18(20-16)11-17(21-22)19(23)24/h4-7,10-12H,8-9H2,1-3H3,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.3553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.395 g/mol  logS: -4.70942  SlogP: 4.0014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118132  Sterimol/B1: 2.14066  Sterimol/B2: 2.57212  Sterimol/B3: 3.55292
  Sterimol/B4: 7.59088  Sterimol/L: 21.4855 
 
 Surface and Volume Properties
  Accessible surface: 633.655  Positive charged surface: 373.511  Negative charged surface: 260.144  Volume: 328.75
  Hydrophobic surface: 447.6  Hydrophilic surface: 186.055
 
 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


MMs01887911
IBS-ZINC04656434