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ASINEX-ZINC04461692

 MMsINC code: MMs00338939
Type: Neutral
Formula: C13H9N3O6
SMILES:   Oc1cc([N+](=O)[O-])ccc1NC(=O)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C13H9N3O6/c17-12-7-10(16(21)22)4-5-11(12)14-13(18)8-2-1-3-9(6-8)15(19)20/h1-7,17H,(H,14,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.23 g/mol  logS: -4.57338  SlogP: 2.4609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172327  Sterimol/B1: 2.20583  Sterimol/B2: 2.5976  Sterimol/B3: 3.13759
  Sterimol/B4: 6.20558  Sterimol/L: 16.7901 
 
 Surface and Volume Properties
  Accessible surface: 489.165  Positive charged surface: 191.495  Negative charged surface: 297.67  Volume: 243
  Hydrophobic surface: 246.771  Hydrophilic surface: 242.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.