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PUBCHEM-ZINC01017662

 MMsINC code: MMs02758026
Type: Neutral
Formula: C20H13ClN6O
SMILES:   Clc1ccc(Oc2nc(nc(-n3ncc(C#N)c3N)c2)-c2ccccc2)cc1
InChI:   InChI=1/C20H13ClN6O/c21-15-6-8-16(9-7-15)28-18-10-17(27-19(23)14(11-22)12-24-27)25-20(26-18)13-4-2-1-3-5-13/h1-10,12H,23H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.818 g/mol  logS: -6.6499  SlogP: 4.22888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465491  Sterimol/B1: 2.52297  Sterimol/B2: 3.05567  Sterimol/B3: 3.99485
  Sterimol/B4: 9.4262  Sterimol/L: 18.797 
 
 Surface and Volume Properties
  Accessible surface: 632.83  Positive charged surface: 308.39  Negative charged surface: 318.904  Volume: 347
  Hydrophobic surface: 480.101  Hydrophilic surface: 152.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.