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APOLLO-ZINC00096078

 MMsINC code: MMs00042675
Type: Neutral
Formula: C10H9N3O2
SMILES:   O=[N+]([O-])c1cc(ccc1)-c1nn(cc1)C
InChI:   InChI=1/C10H9N3O2/c1-12-6-5-10(11-12)8-3-2-4-9(7-8)13(14)15/h2-7H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.201 g/mol  logS: -2.90034  SlogP: 2.3545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00757397  Sterimol/B1: 2.09962  Sterimol/B2: 2.50106  Sterimol/B3: 3.68474
  Sterimol/B4: 5.28457  Sterimol/L: 12.967 
 
 Surface and Volume Properties
  Accessible surface: 403.033  Positive charged surface: 208.857  Negative charged surface: 194.175  Volume: 186.25
  Hydrophobic surface: 279.672  Hydrophilic surface: 123.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.