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NANOSIN-ZINC01672856

 MMsINC code: MMs02199065
Type: Tautomer
Formula: C17H12N2O5
SMILES:   O=C(\C=C\c1cc([N+](=O)[O-])ccc1)\C=C/c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C17H12N2O5/c20-17(9-7-13-3-1-5-15(11-13)18(21)22)10-8-14-4-2-6-16(12-14)19(23)24/h1-12H/b9-7-,10-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.292 g/mol  logS: -6.04979  SlogP: 3.7987  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0400779  Sterimol/B1: 3.3557  Sterimol/B2: 3.51244  Sterimol/B3: 3.61408
  Sterimol/B4: 6.82142  Sterimol/L: 16.4954 
 
 Surface and Volume Properties
  Accessible surface: 555.938  Positive charged surface: 217.4  Negative charged surface: 338.538  Volume: 286.25
  Hydrophobic surface: 381.874  Hydrophilic surface: 174.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs02199064
NANOSIN-ZINC01672856