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PUBCHEM-ZINC03151673

 MMsINC code: MMs03001851
Type: Neutral
Formula: C15H16N4O3
SMILES:   Oc1ccccc1\C=N\n1c(nnc1CC(=O)C)CC(=O)C
InChI:   InChI=1/C15H16N4O3/c1-10(20)7-14-17-18-15(8-11(2)21)19(14)16-9-12-5-3-4-6-13(12)22/h3-6,9,22H,7-8H2,1-2H3/b16-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.318 g/mol  logS: -1.9337  SlogP: 1.12884  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.165925  Sterimol/B1: 2.09323  Sterimol/B2: 3.73707  Sterimol/B3: 3.79505
  Sterimol/B4: 9.96181  Sterimol/L: 12.8725 
 
 Surface and Volume Properties
  Accessible surface: 553.767  Positive charged surface: 325.378  Negative charged surface: 228.388  Volume: 282.375
  Hydrophobic surface: 415.159  Hydrophilic surface: 138.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.