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PUBCHEM-ZINC02027789

 MMsINC code: MMs02858005
Type: Neutral
Formula: C11H9ClN2O
SMILES:   ClC(=O)c1cn(nc1C)-c1ccccc1
InChI:   InChI=1/C11H9ClN2O/c1-8-10(11(12)15)7-14(13-8)9-5-3-2-4-6-9/h2-7H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.659 g/mol  logS: -2.97833  SlogP: 2.55972  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00732214  Sterimol/B1: 2.09986  Sterimol/B2: 2.42066  Sterimol/B3: 2.51217
  Sterimol/B4: 6.94005  Sterimol/L: 12.8447 
 
 Surface and Volume Properties
  Accessible surface: 412.555  Positive charged surface: 171.559  Negative charged surface: 240.995  Volume: 200.625
  Hydrophobic surface: 281.11  Hydrophilic surface: 131.445
 
 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.