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ASINEX-ZINC02315430

 MMsINC code: MMs00268700
Type: Neutral
Formula: C15H8ClFN4O2
SMILES:   Clc1nc(Oc2ccc(cc2OC)C=C(C#N)C#N)c(F)cn1
InChI:   InChI=1/C15H8ClFN4O2/c1-22-13-5-9(4-10(6-18)7-19)2-3-12(13)23-14-11(17)8-20-15(16)21-14/h2-5,8H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.706 g/mol  logS: -5.30681  SlogP: 3.50057  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.111176  Sterimol/B1: 2.24948  Sterimol/B2: 3.24064  Sterimol/B3: 5.89844
  Sterimol/B4: 7.64045  Sterimol/L: 16.342 
 
 Surface and Volume Properties
  Accessible surface: 551.062  Positive charged surface: 278.247  Negative charged surface: 272.815  Volume: 278
  Hydrophobic surface: 374.97  Hydrophilic surface: 176.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.