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PUBCHEM-ZINC00243990

 MMsINC code: MMs02644922
Type: Neutral
Formula: C16H13N3O5
SMILES:   OC(=O)c1ccc(cc1)\C=N\NC(=O)Cc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C16H13N3O5/c20-15(9-11-3-7-14(8-4-11)19(23)24)18-17-10-12-1-5-13(6-2-12)16(21)22/h1-8,10H,9H2,(H,18,20)(H,21,22)/b17-10+

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Potential Energy
Epot(MMFF94)=101.438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.296 g/mol  logS: -4.35925  SlogP: 1.98577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308242  Sterimol/B1: 2.4199  Sterimol/B2: 3.77869  Sterimol/B3: 4.81488
  Sterimol/B4: 4.83441  Sterimol/L: 19.2223 
 
 Surface and Volume Properties
  Accessible surface: 579.854  Positive charged surface: 301.961  Negative charged surface: 277.893  Volume: 288.125
  Hydrophobic surface: 323.899  Hydrophilic surface: 255.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02644923
PUBCHEM-ZINC00243990