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CHEMBRIDGE-ZINC01672933

 MMsINC code: MMs00694927
Type: Neutral
Formula: C15H16ClN5O
SMILES:   Clc1ccc(-n2ncc3c2ncnc3NCCCOC)cc1
InChI:   InChI=1/C15H16ClN5O/c1-22-8-2-7-17-14-13-9-20-21(15(13)19-10-18-14)12-5-3-11(16)4-6-12/h3-6,9-10H,2,7-8H2,1H3,(H,17,18,19)

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Potential Energy
Epot(MMFF94)=64.4102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.78 g/mol  logS: -4.23925  SlogP: 2.9173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013023  Sterimol/B1: 2.56726  Sterimol/B2: 2.6317  Sterimol/B3: 3.99429
  Sterimol/B4: 4.79918  Sterimol/L: 20.8614 
 
 Surface and Volume Properties
  Accessible surface: 582.033  Positive charged surface: 396.14  Negative charged surface: 179.354  Volume: 292.75
  Hydrophobic surface: 486.56  Hydrophilic surface: 95.473
 
 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.