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CHEMBLOCK-ZINC02383791

 MMsINC code: MMs00531512
Type: Neutral
Formula: C13H9N3O6
SMILES:   Oc1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C13H9N3O6/c17-12-4-2-1-3-10(12)14-13(18)9-6-5-8(15(19)20)7-11(9)16(21)22/h1-7,17H,(H,14,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.323 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: 0.0929855  Sterimol/B1: 2.37142  Sterimol/B2: 4.21492  Sterimol/B3: 4.6664
  Sterimol/B4: 5.38711  Sterimol/L: 15.6542 
 
 Surface and Volume Properties
  Accessible surface: 485.325  Positive charged surface: 203.448  Negative charged surface: 281.877  Volume: 242.375
  Hydrophobic surface: 265.278  Hydrophilic surface: 220.047
 
 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.