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CHEMDIV-ZINC06810179

 MMsINC code: MMs01037858
Type: Neutral
Formula: C21H17ClN6O
SMILES:   Clc1ccc(OCc2nc-3n(n2)C=Nc2n(ncc2-3)-c2cc(C)c(cc2)C)cc1
InChI:   InChI=1/C21H17ClN6O/c1-13-3-6-16(9-14(13)2)28-20-18(10-24-28)21-25-19(26-27(21)12-23-20)11-29-17-7-4-15(22)5-8-17/h3-10,12H,11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.861 g/mol  logS: -6.91717  SlogP: 4.76794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026688  Sterimol/B1: 3.04863  Sterimol/B2: 3.43573  Sterimol/B3: 4.35146
  Sterimol/B4: 5.08961  Sterimol/L: 23.0864 
 
 Surface and Volume Properties
  Accessible surface: 686.989  Positive charged surface: 377.12  Negative charged surface: 309.87  Volume: 365.75
  Hydrophobic surface: 580.555  Hydrophilic surface: 106.434
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.