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PUBCHEM-ZINC02541536

 MMsINC code: MMs02896594
Type: Neutral
Formula: C17H10ClN3O6
SMILES:   Clc1ccc(NC2=C(c3cc([N+](=O)[O-])ccc3)C(=O)NC2=O)cc1C(O)=O
InChI:   InChI=1/C17H10ClN3O6/c18-12-5-4-9(7-11(12)17(24)25)19-14-13(15(22)20-16(14)23)8-2-1-3-10(6-8)21(26)27/h1-7H,(H,24,25)(H2,19,20,22,23)

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Potential Energy
Epot(MMFF94)=91.7601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.735 g/mol  logS: -5.73284  SlogP: 2.426  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.183967  Sterimol/B1: 2.54731  Sterimol/B2: 2.7712  Sterimol/B3: 6.41332
  Sterimol/B4: 7.72156  Sterimol/L: 14.3393 
 
 Surface and Volume Properties
  Accessible surface: 584  Positive charged surface: 250.55  Negative charged surface: 333.45  Volume: 308.5
  Hydrophobic surface: 282.309  Hydrophilic surface: 301.691
 
 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


MMs02896595
PUBCHEM-ZINC02541536