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ASINEX-ZINC03884754

 MMsINC code: MMs00291856
Type: Ionized
Formula: C12H12N3O6-
SMILES:   O=C([O-])C1CCN(CC1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C12H13N3O6/c16-12(17)8-3-5-13(6-4-8)10-2-1-9(14(18)19)7-11(10)15(20)21/h1-2,7-8H,3-6H2,(H,16,17)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.243 g/mol  logS: -3.4579  SlogP: 0.4693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0977426  Sterimol/B1: 2.57419  Sterimol/B2: 3.43689  Sterimol/B3: 3.79583
  Sterimol/B4: 6.05193  Sterimol/L: 14.7531 
 
 Surface and Volume Properties
  Accessible surface: 463.123  Positive charged surface: 210.875  Negative charged surface: 252.247  Volume: 241
  Hydrophobic surface: 224.444  Hydrophilic surface: 238.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs00291855
ASINEX-ZINC03884754