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CHEMBRIDGE-ZINC00481194

 MMsINC code: MMs00629931
Type: Neutral
Formula: C17H15ClN2O2
SMILES:   Clc1ccc(cc1)C1N(N=C(C1)c1ccccc1O)C(=O)C
InChI:   InChI=1/C17H15ClN2O2/c1-11(21)20-16(12-6-8-13(18)9-7-12)10-15(19-20)14-4-2-3-5-17(14)22/h2-9,16,22H,10H2,1H3/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.772 g/mol  logS: -4.14142  SlogP: 3.8387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126702  Sterimol/B1: 2.27557  Sterimol/B2: 3.55815  Sterimol/B3: 4.54264
  Sterimol/B4: 8.23703  Sterimol/L: 15.3377 
 
 Surface and Volume Properties
  Accessible surface: 538.261  Positive charged surface: 283.714  Negative charged surface: 254.547  Volume: 290.875
  Hydrophobic surface: 466.847  Hydrophilic surface: 71.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.