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IBS-ZINC00503442

 MMsINC code: MMs01741990
Type: Neutral
Formula: C15H11N3O3
SMILES:   Oc1ccccc1-c1n[nH]c(c1)-c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C15H11N3O3/c19-15-8-4-2-6-11(15)13-9-12(16-17-13)10-5-1-3-7-14(10)18(20)21/h1-9,19H,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.271 g/mol  logS: -5.03956  SlogP: 3.3575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039448  Sterimol/B1: 2.27638  Sterimol/B2: 2.43549  Sterimol/B3: 3.89474
  Sterimol/B4: 6.32211  Sterimol/L: 15.3418 
 
 Surface and Volume Properties
  Accessible surface: 484.902  Positive charged surface: 245.904  Negative charged surface: 238.999  Volume: 250.375
  Hydrophobic surface: 334.812  Hydrophilic surface: 150.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.