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PUBCHEM-ZINC02019432

 MMsINC code: MMs02855066
Type: Neutral
Formula: C15H11ClN4O
SMILES:   Clc1nc(nc(Oc2ccccc2)n1)Nc1ccccc1
InChI:   InChI=1/C15H11ClN4O/c16-13-18-14(17-11-7-3-1-4-8-11)20-15(19-13)21-12-9-5-2-6-10-12/h1-10H,(H,17,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.9752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.733 g/mol  logS: -6.39274  SlogP: 4.0609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391762  Sterimol/B1: 3.56172  Sterimol/B2: 3.62804  Sterimol/B3: 3.70754
  Sterimol/B4: 4.60988  Sterimol/L: 16.5641 
 
 Surface and Volume Properties
  Accessible surface: 533.254  Positive charged surface: 263.427  Negative charged surface: 269.827  Volume: 266
  Hydrophobic surface: 458.798  Hydrophilic surface: 74.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.