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NCID-ZINC01691570

 MMsINC code: MMs02323603
Type: Neutral
Formula: C12H9N3O5
SMILES:   O(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cc(N)ccc1
InChI:   InChI=1/C12H9N3O5/c13-8-2-1-3-10(6-8)20-12-5-4-9(14(16)17)7-11(12)15(18)19/h1-7H,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.22 g/mol  logS: -4.46893  SlogP: 2.8775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114977  Sterimol/B1: 2.33027  Sterimol/B2: 4.2434  Sterimol/B3: 4.8723
  Sterimol/B4: 5.57903  Sterimol/L: 13.5949 
 
 Surface and Volume Properties
  Accessible surface: 457.993  Positive charged surface: 196.303  Negative charged surface: 261.69  Volume: 226.5
  Hydrophobic surface: 234.371  Hydrophilic surface: 223.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.