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PUBCHEM-ZINC01016780

 MMsINC code: MMs02757497
Type: Neutral
Formula: C15H15ClN4O
SMILES:   Clc1ccc(-n2nc3c(c2C)c(nnc3OCC)C)cc1
InChI:   InChI=1/C15H15ClN4O/c1-4-21-15-14-13(9(2)17-18-15)10(3)20(19-14)12-7-5-11(16)6-8-12/h5-8H,4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.765 g/mol  logS: -4.17007  SlogP: 3.48444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387303  Sterimol/B1: 2.4515  Sterimol/B2: 2.67821  Sterimol/B3: 3.04396
  Sterimol/B4: 8.57748  Sterimol/L: 16.19 
 
 Surface and Volume Properties
  Accessible surface: 540.7  Positive charged surface: 286.85  Negative charged surface: 248.169  Volume: 277.625
  Hydrophobic surface: 439.103  Hydrophilic surface: 101.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.