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CHEMBLOCK-ZINC00095129

 MMsINC code: MMs00497116
Type: Neutral
Formula: C13H15N3O3
SMILES:   O(C)c1ccc(cc1)-c1[nH]nc(N)c1C(OCC)=O
InChI:   InChI=1/C13H15N3O3/c1-3-19-13(17)10-11(15-16-12(10)14)8-4-6-9(18-2)7-5-8/h4-7H,3H2,1-2H3,(H3,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.281 g/mol  logS: -3.00756  SlogP: 1.8442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119726  Sterimol/B1: 2.53147  Sterimol/B2: 2.58427  Sterimol/B3: 4.68766
  Sterimol/B4: 8.63931  Sterimol/L: 13.692 
 
 Surface and Volume Properties
  Accessible surface: 496.59  Positive charged surface: 341.874  Negative charged surface: 154.716  Volume: 245.875
  Hydrophobic surface: 302.535  Hydrophilic surface: 194.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.