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ASINEX-ZINC04587434

 MMsINC code: MMs00353831
Type: Neutral
Formula: C12H5Cl2N5O5
SMILES:   Clc1ccc(Cl)cc1Nc1c2nonc2c([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C12H5Cl2N5O5/c13-5-1-2-6(14)7(3-5)15-10-8(18(20)21)4-9(19(22)23)11-12(10)17-24-16-11/h1-4,15H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.108 g/mol  logS: -6.50889  SlogP: 4.0896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802539  Sterimol/B1: 3.04152  Sterimol/B2: 4.09929  Sterimol/B3: 4.111
  Sterimol/B4: 6.28302  Sterimol/L: 13.8062 
 
 Surface and Volume Properties
  Accessible surface: 494.029  Positive charged surface: 140.075  Negative charged surface: 353.955  Volume: 261
  Hydrophobic surface: 264.486  Hydrophilic surface: 229.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.