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IBS-ZINC06661326

 MMsINC code: MMs01961767
Type: Neutral
Formula: C17H11N3O7
SMILES:   o1c(ccc1\C=C\C=1NC(=O)NC(=O)C=1[N+](=O)[O-])-c1cc(ccc1)C(O)=
O
InChI:   InChI=1/C17H11N3O7/c21-15-14(20(25)26)12(18-17(24)19-15)6-4-11-5-7-13(27-11)9-2-1-3-10(8-9)16(22)23/h1-8H,(H,22,23)(H2,18,19,21,24)/b6-4+

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Potential Energy
Epot(MMFF94)=69.3164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.289 g/mol  logS: -5.92798  SlogP: 1.9857  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.000540146  Sterimol/B1: 2.15139  Sterimol/B2: 2.15584  Sterimol/B3: 4.52356
  Sterimol/B4: 6.5781  Sterimol/L: 16.6107 
 
 Surface and Volume Properties
  Accessible surface: 577.939  Positive charged surface: 265.915  Negative charged surface: 312.023  Volume: 301.5
  Hydrophobic surface: 262.869  Hydrophilic surface: 315.07
 
 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


MMs01961768
IBS-ZINC06661326