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CHEMBLOCK-ZINC04343986

 MMsINC code: MMs00548360
Type: Neutral
Formula: C6H4ClN3O4
SMILES:   Clc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1
InChI:   InChI=1/C6H4ClN3O4/c7-3-1-4(9(11)12)6(8)5(2-3)10(13)14/h1-2H,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.568 g/mol  logS: -3.42051  SlogP: 1.7386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00748611  Sterimol/B1: 2.097  Sterimol/B2: 2.13047  Sterimol/B3: 4.47058
  Sterimol/B4: 5.41898  Sterimol/L: 10.6934 
 
 Surface and Volume Properties
  Accessible surface: 346.538  Positive charged surface: 100.284  Negative charged surface: 246.254  Volume: 153
  Hydrophobic surface: 158.783  Hydrophilic surface: 187.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.