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IBS-ZINC02268980

 MMsINC code: MMs01819581
Type: Tautomer
Formula: C17H21N5
SMILES:   [nH]1c2c(ncnc2N2CCN(CC2)CC)c2cc(ccc12)C
InChI:   InChI=1/C17H21N5/c1-3-21-6-8-22(9-7-21)17-16-15(18-11-19-17)13-10-12(2)4-5-14(13)20-16/h4-5,10-11,20H,3,6-9H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.39 g/mol  logS: -3.47965  SlogP: 2.56142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299915  Sterimol/B1: 2.44982  Sterimol/B2: 2.61281  Sterimol/B3: 4.17547
  Sterimol/B4: 7.62859  Sterimol/L: 16.9606 
 
 Surface and Volume Properties
  Accessible surface: 548.915  Positive charged surface: 408.862  Negative charged surface: 134.825  Volume: 295.5
  Hydrophobic surface: 436.99  Hydrophilic surface: 111.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs01819580
IBS-ZINC02268980