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PUBCHEM-ZINC01704409

 MMsINC code: MMs02818909
Type: Neutral
Formula: C16H18ClN5O
SMILES:   Clc1ncnc2n(cnc12)-c1cc(CN(CC)CC)c(O)cc1
InChI:   InChI=1/C16H18ClN5O/c1-3-21(4-2)8-11-7-12(5-6-13(11)23)22-10-20-14-15(17)18-9-19-16(14)22/h5-7,9-10,23H,3-4,8H2,1-2H3

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Potential Energy
Epot(MMFF94)=95.8607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.807 g/mol  logS: -4.39928  SlogP: 3.2827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519465  Sterimol/B1: 2.49547  Sterimol/B2: 3.73505  Sterimol/B3: 4.70611
  Sterimol/B4: 5.12848  Sterimol/L: 16.9138 
 
 Surface and Volume Properties
  Accessible surface: 563.447  Positive charged surface: 354.788  Negative charged surface: 208.659  Volume: 308.75
  Hydrophobic surface: 392.538  Hydrophilic surface: 170.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02818910
PUBCHEM-ZINC01704409