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OAKWOOD-ZINC02528818

 MMsINC code: MMs02544602
Type: Neutral
Formula: C13H15N3O4
SMILES:   OC(=O)c1ccc(cc1)C(=O)N1CCN(CC1)C(=O)N
InChI:   InChI=1/C13H15N3O4/c14-13(20)16-7-5-15(6-8-16)11(17)9-1-3-10(4-2-9)12(18)19/h1-4H,5-8H2,(H2,14,20)(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.28 g/mol  logS: -1.55705  SlogP: 0.2213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689464  Sterimol/B1: 2.42785  Sterimol/B2: 3.09479  Sterimol/B3: 3.86838
  Sterimol/B4: 5.90622  Sterimol/L: 14.8119 
 
 Surface and Volume Properties
  Accessible surface: 479.326  Positive charged surface: 309.729  Negative charged surface: 169.597  Volume: 245.625
  Hydrophobic surface: 250.982  Hydrophilic surface: 228.344
 
 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


MMs02544603
OAKWOOD-ZINC02528818