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NCID-ZINC01558917

 MMsINC code: MMs02221811
Type: Neutral
Formula: C7H8ClN3O3
SMILES:   Clc1nc(C(OCC)=O)c([n+]([O-])c1)N
InChI:   InChI=1/C7H8ClN3O3/c1-2-14-7(12)5-6(9)11(13)3-4(8)10-5/h3H,2,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.612 g/mol  logS: -1.14144  SlogP: 0.1273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174965  Sterimol/B1: 2.4168  Sterimol/B2: 2.51012  Sterimol/B3: 4.70847
  Sterimol/B4: 5.06431  Sterimol/L: 12.6074 
 
 Surface and Volume Properties
  Accessible surface: 401.007  Positive charged surface: 206.026  Negative charged surface: 194.981  Volume: 175.5
  Hydrophobic surface: 230.791  Hydrophilic surface: 170.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.