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MAYBRIDGE-ZINC00170976

 MMsINC code: MMs02146080
Type: Neutral
Formula: C14H19N3O3
SMILES:   O=C1n2nc(cc2NC(=C1)CC(OCC)=O)C(C)(C)C
InChI:   InChI=1/C14H19N3O3/c1-5-20-13(19)7-9-6-12(18)17-11(15-9)8-10(16-17)14(2,3)4/h6,8,15H,5,7H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.324 g/mol  logS: -2.46617  SlogP: 2.0834  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0559973  Sterimol/B1: 2.77124  Sterimol/B2: 3.35394  Sterimol/B3: 3.809
  Sterimol/B4: 6.14908  Sterimol/L: 16.8915 
 
 Surface and Volume Properties
  Accessible surface: 539.683  Positive charged surface: 354.663  Negative charged surface: 185.019  Volume: 268.125
  Hydrophobic surface: 349.983  Hydrophilic surface: 189.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.