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COMGENEX-ZINC06773508

 MMsINC code: MMs01205426
Type: Neutral
Formula: C16H21ClN4
SMILES:   Clc1cc2nc(nc(NCCN3CCCC3)c2cc1)CC
InChI:   InChI=1/C16H21ClN4/c1-2-15-19-14-11-12(17)5-6-13(14)16(20-15)18-7-10-21-8-3-4-9-21/h5-6,11H,2-4,7-10H2,1H3,(H,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.7853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.825 g/mol  logS: -3.62076  SlogP: 3.35327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387913  Sterimol/B1: 2.52273  Sterimol/B2: 2.55831  Sterimol/B3: 3.76177
  Sterimol/B4: 9.49013  Sterimol/L: 16.5667 
 
 Surface and Volume Properties
  Accessible surface: 577.62  Positive charged surface: 385.579  Negative charged surface: 186.862  Volume: 299
  Hydrophobic surface: 508.872  Hydrophilic surface: 68.748
 
 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


MMs01205427
COMGENEX-ZINC06773508