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IFLAB-ZINC02455599

MMsINC code: MMs01989225

Type: Tautomer
Formula: C17H19N3
SMILES:   [nH]1c2c(cccc2)c(CCNCc2ncccc2)c1C
InChI:   InChI=1/C17H19N3/c1-13-15(16-7-2-3-8-17(16)20-13)9-11-18-12-14-6-4-5-10-19-14/h2-8,10,18,20H,9,11-12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=54.0581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.36 g/mol  logS: -2.45282  SlogP: 3.46999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326362  Sterimol/B1: 2.15818  Sterimol/B2: 2.72695  Sterimol/B3: 3.4419
  Sterimol/B4: 8.26432  Sterimol/L: 16.7676 
 
 Surface and Volume Properties
  Accessible surface: 543.846  Positive charged surface: 361.787  Negative charged surface: 177.064  Volume: 280.25
  Hydrophobic surface: 482.716  Hydrophilic surface: 61.13
 
 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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MMs01989224
IFLAB-ZINC02455599