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ANALYTICONDISCOVERY-ZINC03838990

 MMsINC code: MMs00026323
Type: Neutral
Formula: C15H19N3O4
SMILES:   o1cccc1C(=O)NC1C2N(CC1)C(=O)C(NC2=O)C(C)C
InChI:   InChI=1/C15H19N3O4/c1-8(2)11-15(21)18-6-5-9(12(18)14(20)17-11)16-13(19)10-4-3-7-22-10/h3-4,7-9,11-12H,5-6H2,1-2H3,(H,16,19)(H,17,20)/t9-,11+,12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.334 g/mol  logS: -2.75193  SlogP: 0.1333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110969  Sterimol/B1: 2.44623  Sterimol/B2: 3.70239  Sterimol/B3: 4.38147
  Sterimol/B4: 6.6021  Sterimol/L: 15.724 
 
 Surface and Volume Properties
  Accessible surface: 532.797  Positive charged surface: 325.969  Negative charged surface: 206.828  Volume: 282
  Hydrophobic surface: 356.219  Hydrophilic surface: 176.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.