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PUBCHEM-ZINC04599864

 MMsINC code: MMs03140092
Type: Neutral
Formula: C12H14ClN3O4
SMILES:   ClCC(=O)Nc1cc(N2CCOCC2)ccc1[N+](=O)[O-]
InChI:   InChI=1/C12H14ClN3O4/c13-8-12(17)14-10-7-9(1-2-11(10)16(18)19)15-3-5-20-6-4-15/h1-2,7H,3-6,8H2,(H,14,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.714 g/mol  logS: -3.36137  SlogP: 1.6087  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0555214  Sterimol/B1: 3.1739  Sterimol/B2: 3.37082  Sterimol/B3: 3.76372
  Sterimol/B4: 7.57764  Sterimol/L: 13.344 
 
 Surface and Volume Properties
  Accessible surface: 493.226  Positive charged surface: 284.892  Negative charged surface: 208.334  Volume: 250.75
  Hydrophobic surface: 288.813  Hydrophilic surface: 204.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.