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PUBCHEM-ZINC05116442

 MMsINC code: MMs03204183
Type: Neutral
Formula: C7H9ClN4O5
SMILES:   ClCC(O)Cn1c([N+](=O)[O-])c([N+](=O)[O-])nc1C
InChI:   InChI=1/C7H9ClN4O5/c1-4-9-6(11(14)15)7(12(16)17)10(4)3-5(13)2-8/h5,13H,2-3H2,1H3/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.625 g/mol  logS: -2.64112  SlogP: 0.87402  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.111957  Sterimol/B1: 2.30984  Sterimol/B2: 3.32326  Sterimol/B3: 3.6393
  Sterimol/B4: 7.42816  Sterimol/L: 12.9048 
 
 Surface and Volume Properties
  Accessible surface: 422.245  Positive charged surface: 161.203  Negative charged surface: 261.043  Volume: 199.875
  Hydrophobic surface: 155.516  Hydrophilic surface: 266.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.