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IFLAB-ZINC04106452

 MMsINC code: MMs02016425
Type: Tautomer
Formula: C14H14N6
SMILES:   [nH]1c2ncnc(N\N=C\c3ccc(cc3)CC)c2nc1
InChI:   InChI=1/C14H14N6/c1-2-10-3-5-11(6-4-10)7-19-20-14-12-13(16-8-15-12)17-9-18-14/h3-9H,2H2,1H3,(H2,15,16,17,18,20)/b19-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.308 g/mol  logS: -4.39437  SlogP: 2.36127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132522  Sterimol/B1: 2.05466  Sterimol/B2: 3.4608  Sterimol/B3: 4.25127
  Sterimol/B4: 4.95841  Sterimol/L: 17.5923 
 
 Surface and Volume Properties
  Accessible surface: 522.355  Positive charged surface: 380.276  Negative charged surface: 142.08  Volume: 258.25
  Hydrophobic surface: 333.863  Hydrophilic surface: 188.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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:


MMs02016424
IFLAB-ZINC04106452