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ASINEX-ZINC05000364

 MMsINC code: MMs00429386
Type: Neutral
Formula: C13H10ClN3O2
SMILES:   Clc1ccc(cc1)-c1nn(cc1C(O)=O)CCC#N
InChI:   InChI=1/C13H10ClN3O2/c14-10-4-2-9(3-5-10)12-11(13(18)19)8-17(16-12)7-1-6-15/h2-5,8H,1,7H2,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.3338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.695 g/mol  logS: -3.07309  SlogP: 3.08178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548608  Sterimol/B1: 2.17357  Sterimol/B2: 2.86745  Sterimol/B3: 3.84363
  Sterimol/B4: 7.56259  Sterimol/L: 16.0006 
 
 Surface and Volume Properties
  Accessible surface: 495.521  Positive charged surface: 258.821  Negative charged surface: 236.701  Volume: 242.25
  Hydrophobic surface: 300.541  Hydrophilic surface: 194.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00429387
ASINEX-ZINC05000364