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PUBCHEM-ZINC02522186

 MMsINC code: MMs02893273
Type: Neutral
Formula: C17H14ClN3O2
SMILES:   Clc1ccccc1C(=O)c1cnn(-c2ccccc2OC)c1N
InChI:   InChI=1/C17H14ClN3O2/c1-23-15-9-5-4-8-14(15)21-17(19)12(10-20-21)16(22)11-6-2-3-7-13(11)18/h2-10H,19H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.771 g/mol  logS: -4.42841  SlogP: 3.3475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466862  Sterimol/B1: 2.42849  Sterimol/B2: 3.21237  Sterimol/B3: 3.74679
  Sterimol/B4: 7.34412  Sterimol/L: 16.186 
 
 Surface and Volume Properties
  Accessible surface: 556.222  Positive charged surface: 312.252  Negative charged surface: 243.969  Volume: 296.875
  Hydrophobic surface: 474.709  Hydrophilic surface: 81.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.