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IBS-ZINC00542920

 MMsINC code: MMs01751452
Type: Neutral
Formula: C14H15ClN4
SMILES:   Clc1cc2c3ncnc(NCC(C)C)c3[nH]c2cc1
InChI:   InChI=1/C14H15ClN4/c1-8(2)6-16-14-13-12(17-7-18-14)10-5-9(15)3-4-11(10)19-13/h3-5,7-8,19H,6H2,1-2H3,(H,16,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.8529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.755 g/mol  logS: -3.96588  SlogP: 3.8324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247966  Sterimol/B1: 2.35647  Sterimol/B2: 3.72178  Sterimol/B3: 4.39905
  Sterimol/B4: 5.52664  Sterimol/L: 16.7079 
 
 Surface and Volume Properties
  Accessible surface: 501.572  Positive charged surface: 302.478  Negative charged surface: 193.941  Volume: 258.75
  Hydrophobic surface: 364.949  Hydrophilic surface: 136.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.