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ENAMINE-ZINC03184601

 MMsINC code: MMs01298959
Type: Tautomer
Formula: C16H19N5
SMILES:   n12c3c(nc1N=C(NC2C1CCC(=CC1)C)N)cccc3
InChI:   InChI=1/C16H19N5/c1-10-6-8-11(9-7-10)14-19-15(17)20-16-18-12-4-2-3-5-13(12)21(14)16/h2-6,11,14H,7-9H2,1H3,(H3,17,18,19,20)/t11-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.08364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.363 g/mol  logS: -3.91442  SlogP: 2.9262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117338  Sterimol/B1: 2.35795  Sterimol/B2: 2.46236  Sterimol/B3: 4.25122
  Sterimol/B4: 8.64126  Sterimol/L: 13.1974 
 
 Surface and Volume Properties
  Accessible surface: 500.009  Positive charged surface: 330.729  Negative charged surface: 169.28  Volume: 276.25
  Hydrophobic surface: 334.085  Hydrophilic surface: 165.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs01298958
ENAMINE-ZINC03184601