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ASINEX-ZINC04719340

 MMsINC code: MMs00365168
Type: Neutral
Formula: C12H15N3O5
SMILES:   OCCNC(=O)CCC(=O)Nc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H15N3O5/c16-8-7-13-11(17)5-6-12(18)14-9-1-3-10(4-2-9)15(19)20/h1-4,16H,5-8H2,(H,13,17)(H,14,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.268 g/mol  logS: -2.11107  SlogP: 0.422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196082  Sterimol/B1: 2.23995  Sterimol/B2: 3.41847  Sterimol/B3: 3.6854
  Sterimol/B4: 4.54782  Sterimol/L: 18.7351 
 
 Surface and Volume Properties
  Accessible surface: 527.583  Positive charged surface: 322.87  Negative charged surface: 204.713  Volume: 246.25
  Hydrophobic surface: 306.505  Hydrophilic surface: 221.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.