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PUBCHEM-ZINC05732436

 MMsINC code: MMs03363866
Type: Neutral
Formula: C14H13N3O4
SMILES:   O(C)c1cc([N+](=O)[O-])c(OC)cc1N=Nc1ccccc1
InChI:   InChI=1/C14H13N3O4/c1-20-13-9-12(17(18)19)14(21-2)8-11(13)16-15-10-6-4-3-5-7-10/h3-9H,1-2H3/b16-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.275 g/mol  logS: -4.16867  SlogP: 4.0274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00771453  Sterimol/B1: 2.37537  Sterimol/B2: 2.376  Sterimol/B3: 2.4476
  Sterimol/B4: 9.71331  Sterimol/L: 15.5818 
 
 Surface and Volume Properties
  Accessible surface: 525.402  Positive charged surface: 318.732  Negative charged surface: 206.67  Volume: 258.625
  Hydrophobic surface: 438.318  Hydrophilic surface: 87.084
 
 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.