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PUBCHEM-ZINC05828021

 MMsINC code: MMs03403602
Type: Neutral
Formula: C7H5ClN2O2
SMILES:   ClC1=CN(CC#C)C(=O)NC1=O
InChI:   InChI=1/C7H5ClN2O2/c1-2-3-10-4-5(8)6(11)9-7(10)12/h1,4H,3H2,(H,9,11,12)

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Potential Energy
Epot(MMFF94)=-1.70652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.582 g/mol  logS: -2.05654  SlogP: 0.360508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167236  Sterimol/B1: 2.32204  Sterimol/B2: 4.1666  Sterimol/B3: 4.22867
  Sterimol/B4: 4.41539  Sterimol/L: 10.5921 
 
 Surface and Volume Properties
  Accessible surface: 350.253  Positive charged surface: 135.651  Negative charged surface: 214.602  Volume: 151.125
  Hydrophobic surface: 211.771  Hydrophilic surface: 138.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.