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IFLAB-ZINC00385656

MMsINC code: MMs01978387

Type: Tautomer
Formula: C13H13N5
SMILES:   [nH]1c2ncnc(NCc3ccc(cc3)C)c2nc1
InChI:   InChI=1/C13H13N5/c1-9-2-4-10(5-3-9)6-14-12-11-13(16-7-15-11)18-8-17-12/h2-5,7-8H,6H2,1H3,(H2,14,15,16,17,18)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=44.971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.282 g/mol  logS: -3.82148  SlogP: 2.53982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624543  Sterimol/B1: 3.61771  Sterimol/B2: 3.61816  Sterimol/B3: 4.0811
  Sterimol/B4: 5.39437  Sterimol/L: 15.1599 
 
 Surface and Volume Properties
  Accessible surface: 482.236  Positive charged surface: 347.627  Negative charged surface: 134.609  Volume: 234.5
  Hydrophobic surface: 344.609  Hydrophilic surface: 137.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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MMs01978386
IFLAB-ZINC00385656