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ENAMINE-ZINC03455707

 MMsINC code: MMs01453804
Type: Neutral
Formula: C13H13N3O3
SMILES:   o1nc(C)c(C(=O)Nc2ccc(cc2)C(=O)N)c1C
InChI:   InChI=1/C13H13N3O3/c1-7-11(8(2)19-16-7)13(18)15-10-5-3-9(4-6-10)12(14)17/h3-6H,1-2H3,(H2,14,17)(H,15,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.265 g/mol  logS: -2.88012  SlogP: 1.64264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667709  Sterimol/B1: 2.21445  Sterimol/B2: 2.60192  Sterimol/B3: 4.04694
  Sterimol/B4: 7.06703  Sterimol/L: 14.6868 
 
 Surface and Volume Properties
  Accessible surface: 480.062  Positive charged surface: 257.999  Negative charged surface: 222.063  Volume: 237
  Hydrophobic surface: 313.728  Hydrophilic surface: 166.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.