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IBS-ZINC02413195

 MMsINC code: MMs01855920
Type: Neutral
Formula: C20H15Cl2N5O2
SMILES:   Clc1cccc(Cl)c1Cn1c2ncnc(NCc3cc4OCOc4cc3)c2nc1
InChI:   InChI=1/C20H15Cl2N5O2/c21-14-2-1-3-15(22)13(14)8-27-10-26-18-19(24-9-25-20(18)27)23-7-12-4-5-16-17(6-12)29-11-28-16/h1-6,9-10H,7-8,11H2,(H,23,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.279 g/mol  logS: -6.43315  SlogP: 5.055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071571  Sterimol/B1: 2.43593  Sterimol/B2: 4.52762  Sterimol/B3: 5.73137
  Sterimol/B4: 5.83026  Sterimol/L: 18.8662 
 
 Surface and Volume Properties
  Accessible surface: 643.432  Positive charged surface: 394.2  Negative charged surface: 249.232  Volume: 364.625
  Hydrophobic surface: 490.37  Hydrophilic surface: 153.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.