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KEYORGANICS-ZINC04037051

 MMsINC code: MMs02117728
Type: Ionized
Formula: C15H14N3O3-
SMILES:   O=C/1NC(=N\C\1=C/C=C/c1ccccc1)N(CC(=O)[O-])C
InChI:   InChI=1/C15H15N3O3/c1-18(10-13(19)20)15-16-12(14(21)17-15)9-5-8-11-6-3-2-4-7-11/h2-9H,10H2,1H3,(H,19,20)(H,16,17,21)/p-1/b8-5+,12-9+

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Potential Energy
Epot(MMFF94)=44.8759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.295 g/mol  logS: -3.54409  SlogP: -0.2488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255239  Sterimol/B1: 2.32646  Sterimol/B2: 2.82624  Sterimol/B3: 4.26153
  Sterimol/B4: 5.35196  Sterimol/L: 17.6043 
 
 Surface and Volume Properties
  Accessible surface: 541.836  Positive charged surface: 309.881  Negative charged surface: 231.955  Volume: 270.125
  Hydrophobic surface: 375.256  Hydrophilic surface: 166.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs02117727
KEYORGANICS-ZINC04037051