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NCID-ZINC01630254

MMsINC code: MMs02275519

Type: Ionized
Formula: C14H15N2O3-
SMILES:   O=C(N(C)C)CC(C(=O)[O-])c1c2c([nH]c1)cccc2
InChI:   InChI=1/C14H16N2O3/c1-16(2)13(17)7-10(14(18)19)11-8-15-12-6-4-3-5-9(11)12/h3-6,8,10,15H,7H2,1-2H3,(H,18,19)/p-1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=37.1659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.285 g/mol  logS: -1.78916  SlogP: 0.4797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116856  Sterimol/B1: 3.49963  Sterimol/B2: 3.64436  Sterimol/B3: 5.21971
  Sterimol/B4: 5.27614  Sterimol/L: 14.4816 
 
 Surface and Volume Properties
  Accessible surface: 493.139  Positive charged surface: 304.008  Negative charged surface: 184.283  Volume: 249.625
  Hydrophobic surface: 347.829  Hydrophilic surface: 145.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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MMs02275518
NCID-ZINC01630254