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ASINEX-ZINC05000332

 MMsINC code: MMs00429352
Type: Ionized
Formula: C13H9ClN3O2-
SMILES:   Clc1cc(ccc1)-c1nn(cc1C(=O)[O-])CCC#N
InChI:   InChI=1/C13H10ClN3O2/c14-10-4-1-3-9(7-10)12-11(13(18)19)8-17(16-12)6-2-5-15/h1,3-4,7-8H,2,6H2,(H,18,19)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.6936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.687 g/mol  logS: -3.33354  SlogP: 1.74708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943473  Sterimol/B1: 2.29171  Sterimol/B2: 2.39679  Sterimol/B3: 5.06367
  Sterimol/B4: 7.56975  Sterimol/L: 14.759 
 
 Surface and Volume Properties
  Accessible surface: 493.546  Positive charged surface: 228.873  Negative charged surface: 264.673  Volume: 239.75
  Hydrophobic surface: 299.43  Hydrophilic surface: 194.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00429351
ASINEX-ZINC05000332