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ENAMINE-ZINC03055254

MMsINC code: MMs01289293

Type: Ionized
Formula: C12H14N3O4-
SMILES:   O=C(NN)c1ccc(cc1)CNC(=O)CCC(=O)[O-]
InChI:   InChI=1/C12H15N3O4/c13-15-12(19)9-3-1-8(2-4-9)7-14-10(16)5-6-11(17)18/h1-4H,5-7,13H2,(H,14,16)(H,15,19)(H,17,18)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=40.1243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.261 g/mol  logS: -1.78319  SlogP: -1.2972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615351  Sterimol/B1: 2.66835  Sterimol/B2: 2.72445  Sterimol/B3: 4.73224
  Sterimol/B4: 5.55179  Sterimol/L: 17.993 
 
 Surface and Volume Properties
  Accessible surface: 504.52  Positive charged surface: 292.653  Negative charged surface: 211.867  Volume: 239.875
  Hydrophobic surface: 225.897  Hydrophilic surface: 278.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  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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MMs01289292
ENAMINE-ZINC03055254