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NCID-ZINC01680107

 MMsINC code: MMs02314510
Type: Neutral
Formula: C13H11NO2
SMILES:   Oc1cc(ccc1)\C=[N+](/[O-])\c1ccccc1
InChI:   InChI=1/C13H11NO2/c15-13-8-4-5-11(9-13)10-14(16)12-6-2-1-3-7-12/h1-10,15H/b14-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.236 g/mol  logS: -3.28096  SlogP: 2.6531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204784  Sterimol/B1: 3.30342  Sterimol/B2: 3.41081  Sterimol/B3: 4.1029
  Sterimol/B4: 6.29595  Sterimol/L: 11.0385 
 
 Surface and Volume Properties
  Accessible surface: 404.538  Positive charged surface: 214.625  Negative charged surface: 189.912  Volume: 206.375
  Hydrophobic surface: 320.627  Hydrophilic surface: 83.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.