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NCID-ZINC05053094

 MMsINC code: MMs02434400
Type: Neutral
Formula: C14H12ClN3O2
SMILES:   Clc1ccccc1NN=Nc1ccccc1C(OC)=O
InChI:   InChI=1/C14H12ClN3O2/c1-20-14(19)10-6-2-4-8-12(10)16-18-17-13-9-5-3-7-11(13)15/h2-9H,1H3,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.722 g/mol  logS: -4.09099  SlogP: 4.2374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00330191  Sterimol/B1: 2.37279  Sterimol/B2: 2.37758  Sterimol/B3: 2.62318
  Sterimol/B4: 8.31221  Sterimol/L: 15.77 
 
 Surface and Volume Properties
  Accessible surface: 528.651  Positive charged surface: 284.379  Negative charged surface: 244.272  Volume: 262
  Hydrophobic surface: 478.826  Hydrophilic surface: 49.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.