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NCID-ZINC01712521

 MMsINC code: MMs02339206
Type: Neutral
Formula: C12H10N2O3
SMILES:   O(c1ccc([N+](=O)[O-])cc1N)c1ccccc1
InChI:   InChI=1/C12H10N2O3/c13-11-8-9(14(15)16)6-7-12(11)17-10-4-2-1-3-5-10/h1-8H,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.223 g/mol  logS: -3.6787  SlogP: 2.9693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0856581  Sterimol/B1: 3.38618  Sterimol/B2: 3.41313  Sterimol/B3: 3.97519
  Sterimol/B4: 5.26338  Sterimol/L: 13.6301 
 
 Surface and Volume Properties
  Accessible surface: 425.997  Positive charged surface: 218.443  Negative charged surface: 207.554  Volume: 207.375
  Hydrophobic surface: 286.713  Hydrophilic surface: 139.284
 
 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.