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ASINEX-ZINC05001906

 MMsINC code: MMs00431190
Type: Neutral
Formula: C16H12ClF3N6O
SMILES:   Clc1cc(C(F)(F)F)c(NC(=O)NCc2[nH]nc(n2)-c2cccnc2)cc1
InChI:   InChI=1/C16H12ClF3N6O/c17-10-3-4-12(11(6-10)16(18,19)20)23-15(27)22-8-13-24-14(26-25-13)9-2-1-5-21-7-9/h1-7H,8H2,(H2,22,23,27)(H,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.76 g/mol  logS: -4.84477  SlogP: 4.4385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639068  Sterimol/B1: 3.72035  Sterimol/B2: 3.93031  Sterimol/B3: 4.85161
  Sterimol/B4: 4.88871  Sterimol/L: 19.9776 
 
 Surface and Volume Properties
  Accessible surface: 614.539  Positive charged surface: 308.513  Negative charged surface: 306.026  Volume: 315.625
  Hydrophobic surface: 373.906  Hydrophilic surface: 240.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.