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MAYBRIDGE-ZINC00142747

 MMsINC code: MMs02139900
Type: Neutral
Formula: C17H11ClN4O
SMILES:   Clc1cccc(Oc2ccc(cc2)-c2nc(ncc2)N)c1C#N
InChI:   InChI=1/C17H11ClN4O/c18-14-2-1-3-16(13(14)10-19)23-12-6-4-11(5-7-12)15-8-9-21-17(20)22-15/h1-9H,(H2,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.4746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.755 g/mol  logS: -5.87347  SlogP: 4.04318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864731  Sterimol/B1: 2.47288  Sterimol/B2: 3.48872  Sterimol/B3: 4.48816
  Sterimol/B4: 6.83217  Sterimol/L: 17.3558 
 
 Surface and Volume Properties
  Accessible surface: 559.873  Positive charged surface: 293.683  Negative charged surface: 261.18  Volume: 291.875
  Hydrophobic surface: 379.388  Hydrophilic surface: 180.485
 
 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.