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NCID-ZINC01693531

 MMsINC code: MMs02325032
Type: Neutral
Formula: C9H8ClN3O5
SMILES:   ClCC1OC(=O)N(\N=C/c2oc([N+](=O)[O-])cc2)C1
InChI:   InChI=1/C9H8ClN3O5/c10-3-7-5-12(9(14)18-7)11-4-6-1-2-8(17-6)13(15)16/h1-2,4,7H,3,5H2/b11-4-/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.632 g/mol  logS: -3.50826  SlogP: 1.5813  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0868753  Sterimol/B1: 3.20745  Sterimol/B2: 3.88812  Sterimol/B3: 3.98398
  Sterimol/B4: 6.04987  Sterimol/L: 12.3689 
 
 Surface and Volume Properties
  Accessible surface: 431.656  Positive charged surface: 197.547  Negative charged surface: 234.11  Volume: 212.875
  Hydrophobic surface: 189.548  Hydrophilic surface: 242.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.