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PUBCHEM-ZINC05351798

 MMsINC code: MMs03245751
Type: Neutral
Formula: C13H9N3O3
SMILES:   Oc1ccc([N+](=O)[O-])cc1-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C13H9N3O3/c17-12-6-5-8(16(18)19)7-9(12)13-14-10-3-1-2-4-11(10)15-13/h1-7,17H,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.233 g/mol  logS: -4.91852  SlogP: 2.8437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00201062  Sterimol/B1: 2.15455  Sterimol/B2: 2.15852  Sterimol/B3: 4.12774
  Sterimol/B4: 5.14277  Sterimol/L: 14.5594 
 
 Surface and Volume Properties
  Accessible surface: 454.477  Positive charged surface: 214.584  Negative charged surface: 239.893  Volume: 220
  Hydrophobic surface: 305.58  Hydrophilic surface: 148.897
 
 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.