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ASINEX-ZINC04699497

 MMsINC code: MMs00361629
Type: Neutral
Formula: C13H15N3O5
SMILES:   O1CCCC1CNC(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H15N3O5/c17-12(14-8-11-2-1-7-21-11)13(18)15-9-3-5-10(6-4-9)16(19)20/h3-6,11H,1-2,7-8H2,(H,14,17)(H,15,18)/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.279 g/mol  logS: -3.24479  SlogP: 0.8285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028371  Sterimol/B1: 2.49564  Sterimol/B2: 3.43759  Sterimol/B3: 4.24307
  Sterimol/B4: 4.60903  Sterimol/L: 18.3611 
 
 Surface and Volume Properties
  Accessible surface: 529.768  Positive charged surface: 314.534  Negative charged surface: 215.234  Volume: 255.25
  Hydrophobic surface: 341.269  Hydrophilic surface: 188.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.