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PUBCHEM-ZINC02043202

MMsINC code: MMs02863942

Type: Neutral
Formula: C14H17N3O6
SMILES:   OC(=O)CNC(=O)CCCC(=O)NCc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H17N3O6/c18-12(2-1-3-13(19)16-9-14(20)21)15-8-10-4-6-11(7-5-10)17(22)23/h4-7H,1-3,8-9H2,(H,15,18)(H,16,19)(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=43.7727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.305 g/mol  logS: -2.45526  SlogP: 0.8485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300762  Sterimol/B1: 2.42045  Sterimol/B2: 3.4192  Sterimol/B3: 4.03506
  Sterimol/B4: 4.81486  Sterimol/L: 21.5176 
 
 Surface and Volume Properties
  Accessible surface: 593.384  Positive charged surface: 345.999  Negative charged surface: 247.385  Volume: 283.625
  Hydrophobic surface: 304.602  Hydrophilic surface: 288.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02863943
PUBCHEM-ZINC02043202