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ASINEX-ZINC05000332

 MMsINC code: MMs00429351
Type: Neutral
Formula: C13H10ClN3O2
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.6812 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: 0.0590086  Sterimol/B1: 2.25523  Sterimol/B2: 2.41073  Sterimol/B3: 4.3143
  Sterimol/B4: 8.08792  Sterimol/L: 15.2487 
 
 Surface and Volume Properties
  Accessible surface: 495.544  Positive charged surface: 254.783  Negative charged surface: 240.761  Volume: 243.625
  Hydrophobic surface: 301.857  Hydrophilic surface: 193.687
 
 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


MMs00429352
ASINEX-ZINC05000332