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PUBCHEM-ZINC01636766

 MMsINC code: MMs02817201
Type: Neutral
Formula: C14H11ClN2O2
SMILES:   ClCc1nc2c(n1CC)C(=O)c1c(cccc1)C2=O
InChI:   InChI=1/C14H11ClN2O2/c1-2-17-10(7-15)16-11-12(17)14(19)9-6-4-3-5-8(9)13(11)18/h3-6H,2,7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.707 g/mol  logS: -3.58694  SlogP: 2.95  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0416127  Sterimol/B1: 2.08947  Sterimol/B2: 2.38679  Sterimol/B3: 4.66295
  Sterimol/B4: 6.61977  Sterimol/L: 13.5005 
 
 Surface and Volume Properties
  Accessible surface: 459.246  Positive charged surface: 232.793  Negative charged surface: 226.453  Volume: 244.125
  Hydrophobic surface: 272.591  Hydrophilic surface: 186.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.