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ASINEX-ZINC00877460

 MMsINC code: MMs00204369
Type: Neutral
Formula: C15H14ClN3O5
SMILES:   Clc1cc(NC(=O)c2oc([N+](=O)[O-])cc2)ccc1N1CCOCC1
InChI:   InChI=1/C15H14ClN3O5/c16-11-9-10(1-2-12(11)18-5-7-23-8-6-18)17-15(20)13-3-4-14(24-13)19(21)22/h1-4,9H,5-8H2,(H,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.746 g/mol  logS: -5.16111  SlogP: 2.9301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396568  Sterimol/B1: 3.17607  Sterimol/B2: 3.59188  Sterimol/B3: 4.06764
  Sterimol/B4: 5.31301  Sterimol/L: 18.1592 
 
 Surface and Volume Properties
  Accessible surface: 570.593  Positive charged surface: 309.989  Negative charged surface: 260.604  Volume: 291.875
  Hydrophobic surface: 392.729  Hydrophilic surface: 177.864
 
 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.