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CHEMBRIDGE-ZINC03879134

 MMsINC code: MMs00756116
Type: Neutral
Formula: C11H7ClN4O4
SMILES:   Clc1ccccc1Nc1ncc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C11H7ClN4O4/c12-8-3-1-2-4-9(8)14-11-10(16(19)20)5-7(6-13-11)15(17)18/h1-6H,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.654 g/mol  logS: -4.37307  SlogP: 3.295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188731  Sterimol/B1: 2.19295  Sterimol/B2: 2.98489  Sterimol/B3: 3.32071
  Sterimol/B4: 6.73656  Sterimol/L: 13.6984 
 
 Surface and Volume Properties
  Accessible surface: 450.014  Positive charged surface: 168.549  Negative charged surface: 281.465  Volume: 227.125
  Hydrophobic surface: 282.616  Hydrophilic surface: 167.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.