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ACROSORGANICS-ZINC00152303

 MMsINC code: MMs00004586
Type: Neutral
Formula: C8H6N2O3
SMILES:   O=C=Nc1cc([N+](=O)[O-])c(cc1)C
InChI:   InChI=1/C8H6N2O3/c1-6-2-3-7(9-5-11)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)=67.4908 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: 0.0244103  Sterimol/B1: 2.39664  Sterimol/B2: 2.54372  Sterimol/B3: 2.77571
  Sterimol/B4: 5.78719  Sterimol/L: 11.4593 
 
 Surface and Volume Properties
  Accessible surface: 349.992  Positive charged surface: 153.551  Negative charged surface: 196.442  Volume: 152.375
  Hydrophobic surface: 180.079  Hydrophilic surface: 169.913
 
 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.