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PUBCHEM-ZINC05687486

 MMsINC code: MMs03348662
Type: Neutral
Formula: C12H8ClN3O2
SMILES:   ClCC(=O)C(C#N)c1nc(O)c2c(n1)cccc2
InChI:   InChI=1/C12H8ClN3O2/c13-5-10(17)8(6-14)11-15-9-4-2-1-3-7(9)12(18)16-11/h1-4,8H,5H2,(H,15,16,18)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=35.6338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.668 g/mol  logS: -3.29914  SlogP: 1.75048  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0925461  Sterimol/B1: 3.97962  Sterimol/B2: 4.07498  Sterimol/B3: 4.90519
  Sterimol/B4: 5.05636  Sterimol/L: 13.7273 
 
 Surface and Volume Properties
  Accessible surface: 461.79  Positive charged surface: 211.889  Negative charged surface: 244.365  Volume: 222.75
  Hydrophobic surface: 214.598  Hydrophilic surface: 247.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.