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AURORAFEINCHEMIE-ZINC01694953

 MMsINC code: MMs00448804
Type: Neutral
Formula: C6H6ClN3O4
SMILES:   ClC=1N(C)C(=O)N(C)C(=O)C=1[N+](=O)[O-]
InChI:   InChI=1/C6H6ClN3O4/c1-8-4(7)3(10(13)14)5(11)9(2)6(8)12/h1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.0452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.584 g/mol  logS: -2.14737  SlogP: 0.3037  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0404196  Sterimol/B1: 2.37487  Sterimol/B2: 2.3753  Sterimol/B3: 3.36714
  Sterimol/B4: 6.29863  Sterimol/L: 9.85221 
 
 Surface and Volume Properties
  Accessible surface: 346.265  Positive charged surface: 191.191  Negative charged surface: 155.073  Volume: 161.625
  Hydrophobic surface: 192.147  Hydrophilic surface: 154.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.