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ALFAAESAR-ZINC02384725

 MMsINC code: MMs00023046
Type: Neutral
Formula: C8H6N2O3
SMILES:   O=C=Nc1cccc([N+](=O)[O-])c1C
InChI:   InChI=1/C8H6N2O3/c1-6-7(9-5-11)3-2-4-8(6)10(12)13/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.147 g/mol  logS: -2.26589  SlogP: 1.87052  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0298038  Sterimol/B1: 2.15584  Sterimol/B2: 2.42165  Sterimol/B3: 2.51819
  Sterimol/B4: 6.54774  Sterimol/L: 11.3618 
 
 Surface and Volume Properties
  Accessible surface: 344.135  Positive charged surface: 154.88  Negative charged surface: 189.255  Volume: 154.5
  Hydrophobic surface: 183.686  Hydrophilic surface: 160.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.