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PUBCHEM-ZINC00392039

 MMsINC code: MMs02672047
Type: Neutral
Formula: C16H17N3O3
SMILES:   O=C1c2c(nn(CC(OCC)=O)c2C)N(c2c1cccc2)C
InChI:   InChI=1/C16H17N3O3/c1-4-22-13(20)9-19-10(2)14-15(21)11-7-5-6-8-12(11)18(3)16(14)17-19/h5-8H,4,9H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.33 g/mol  logS: -3.25354  SlogP: 2.33332  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0400607  Sterimol/B1: 2.57354  Sterimol/B2: 4.06526  Sterimol/B3: 4.14982
  Sterimol/B4: 5.20577  Sterimol/L: 17.1552 
 
 Surface and Volume Properties
  Accessible surface: 547.88  Positive charged surface: 373.322  Negative charged surface: 174.558  Volume: 285.125
  Hydrophobic surface: 434.633  Hydrophilic surface: 113.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.