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NANOSIN-ZINC03894635

 MMsINC code: MMs02203083
Type: Neutral
Formula: C12H10N2O2
SMILES:   O=[N+]([O-])c1cc(ccc1N)-c1ccccc1
InChI:   InChI=1/C12H10N2O2/c13-11-7-6-10(8-12(11)14(15)16)9-4-2-1-3-5-9/h1-8H,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.224 g/mol  logS: -4.32237  SlogP: 2.844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00346159  Sterimol/B1: 2.43834  Sterimol/B2: 2.43863  Sterimol/B3: 4.39823
  Sterimol/B4: 4.46565  Sterimol/L: 12.8655 
 
 Surface and Volume Properties
  Accessible surface: 409.587  Positive charged surface: 183.058  Negative charged surface: 215.026  Volume: 200.5
  Hydrophobic surface: 283.016  Hydrophilic surface: 126.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.