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CHEMDIV-ZINC06932548

 MMsINC code: MMs01064073
Type: Neutral
Formula: C16H15ClFN5
SMILES:   Clc1cc(F)ccc1Nc1ncnc2n3CCCCCc3nc12
InChI:   InChI=1/C16H15ClFN5/c17-11-8-10(18)5-6-12(11)21-15-14-16(20-9-19-15)23-7-3-1-2-4-13(23)22-14/h5-6,8-9H,1-4,7H2,(H,19,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.782 g/mol  logS: -4.9478  SlogP: 4.35517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257717  Sterimol/B1: 2.58903  Sterimol/B2: 3.43583  Sterimol/B3: 3.96656
  Sterimol/B4: 6.14366  Sterimol/L: 16.7037 
 
 Surface and Volume Properties
  Accessible surface: 537.961  Positive charged surface: 338.69  Negative charged surface: 199.271  Volume: 288
  Hydrophobic surface: 456.306  Hydrophilic surface: 81.655
 
 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.