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PUBCHEM-ZINC02520453

 MMsINC code: MMs02892524
Type: Neutral
Formula: C17H20ClN5
SMILES:   Clc1ccc(cc1)Cn1ncc2c1ncnc2NCCCCC
InChI:   InChI=1/C17H20ClN5/c1-2-3-4-9-19-16-15-10-22-23(17(15)21-12-20-16)11-13-5-7-14(18)8-6-13/h5-8,10,12H,2-4,9,11H2,1H3,(H,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.835 g/mol  logS: -5.3983  SlogP: 4.3965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626538  Sterimol/B1: 4.27634  Sterimol/B2: 4.50402  Sterimol/B3: 4.62403
  Sterimol/B4: 4.75109  Sterimol/L: 19.4643 
 
 Surface and Volume Properties
  Accessible surface: 617.235  Positive charged surface: 417.93  Negative charged surface: 192.489  Volume: 320
  Hydrophobic surface: 500.506  Hydrophilic surface: 116.729
 
 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.