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NCID-ZINC01641535

MMsINC code: MMs02283527

Type: Tautomer
Formula: C11H8N4
SMILES:   [nH]1c2ncncc2nc1-c1ccccc1
InChI:   InChI=1/C11H8N4/c1-2-4-8(5-3-1)10-14-9-6-12-7-13-11(9)15-10/h1-7H,(H,12,13,14,15)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=44.6491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.213 g/mol  logS: -4.1576  SlogP: 2.0199  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.08373e-06  Sterimol/B1: 2.09929  Sterimol/B2: 2.10262  Sterimol/B3: 3.65171
  Sterimol/B4: 3.90029  Sterimol/L: 13.6198 
 
 Surface and Volume Properties
  Accessible surface: 392.197  Positive charged surface: 255.824  Negative charged surface: 136.373  Volume: 186
  Hydrophobic surface: 288.59  Hydrophilic surface: 103.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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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MMs02283526
NCID-ZINC01641535