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ENAMINE-ZINC03571588

 MMsINC code: MMs01514074
Type: Neutral
Formula: C16H19N3O4
SMILES:   O=C1N(N=C(c2c1cccc2)C(O)=O)CC(=O)NC(CCC)C
InChI:   InChI=1/C16H19N3O4/c1-3-6-10(2)17-13(20)9-19-15(21)12-8-5-4-7-11(12)14(18-19)16(22)23/h4-5,7-8,10H,3,6,9H2,1-2H3,(H,17,20)(H,22,23)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.345 g/mol  logS: -3.62528  SlogP: 1.2359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498439  Sterimol/B1: 3.26796  Sterimol/B2: 3.27204  Sterimol/B3: 3.69787
  Sterimol/B4: 7.43385  Sterimol/L: 16.4549 
 
 Surface and Volume Properties
  Accessible surface: 579.855  Positive charged surface: 371.332  Negative charged surface: 208.523  Volume: 297
  Hydrophobic surface: 359.034  Hydrophilic surface: 220.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01514075
ENAMINE-ZINC03571588