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APOLLO-ZINC02509362

 MMsINC code: MMs00052365
Type: Neutral
Formula: C5H5ClN2O
SMILES:   ClC(=O)c1n(cnc1)C
InChI:   InChI=1/C5H5ClN2O/c1-8-3-7-2-4(8)5(6)9/h2-3H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.1962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.561 g/mol  logS: -1.16218  SlogP: 1.1583  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0438012  Sterimol/B1: 2.10174  Sterimol/B2: 2.51318  Sterimol/B3: 4.31564
  Sterimol/B4: 4.35747  Sterimol/L: 8.16911 
 
 Surface and Volume Properties
  Accessible surface: 289.874  Positive charged surface: 174.419  Negative charged surface: 115.456  Volume: 119.875
  Hydrophobic surface: 159.978  Hydrophilic surface: 129.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.