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PUBCHEM-ZINC05732706

 MMsINC code: MMs03363959
Type: Neutral
Formula: C13H11N3O3
SMILES:   O(C)c1cc([N+](=O)[O-])ccc1N=Nc1ccccc1
InChI:   InChI=1/C13H11N3O3/c1-19-13-9-11(16(17)18)7-8-12(13)15-14-10-5-3-2-4-6-10/h2-9H,1H3/b15-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.249 g/mol  logS: -4.11829  SlogP: 4.0188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00397976  Sterimol/B1: 2.37274  Sterimol/B2: 2.37735  Sterimol/B3: 2.50196
  Sterimol/B4: 7.48199  Sterimol/L: 15.512 
 
 Surface and Volume Properties
  Accessible surface: 487.053  Positive charged surface: 254.064  Negative charged surface: 232.989  Volume: 234.25
  Hydrophobic surface: 397.763  Hydrophilic surface: 89.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.