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PUBCHEM-ZINC05973856

 MMsINC code: MMs03469412
Type: Neutral
Formula: C6H6ClN3O3
SMILES:   ClCC1Oc2nc([N+](=O)[O-])cn2C1
InChI:   InChI=1/C6H6ClN3O3/c7-1-4-2-9-3-5(10(11)12)8-6(9)13-4/h3-4H,1-2H2/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.585 g/mol  logS: -2.55084  SlogP: 1.0575  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0454799  Sterimol/B1: 2.48644  Sterimol/B2: 2.86058  Sterimol/B3: 2.9897
  Sterimol/B4: 4.49884  Sterimol/L: 12.5859 
 
 Surface and Volume Properties
  Accessible surface: 364.187  Positive charged surface: 162.421  Negative charged surface: 201.767  Volume: 154.25
  Hydrophobic surface: 121.734  Hydrophilic surface: 242.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.