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ENAMINE-ZINC01408245

 MMsINC code: MMs01239935
Type: Tautomer
Formula: C14H14N6
SMILES:   n12c3c(nc1N=C(NC2c1n(ccc1)C)N)cccc3
InChI:   InChI=1/C14H14N6/c1-19-8-4-7-11(19)12-17-13(15)18-14-16-9-5-2-3-6-10(9)20(12)14/h2-8,12H,1H3,(H3,15,16,17,18)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.4144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.308 g/mol  logS: -2.83202  SlogP: 1.9258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170413  Sterimol/B1: 2.42395  Sterimol/B2: 2.58136  Sterimol/B3: 4.82754
  Sterimol/B4: 7.67853  Sterimol/L: 12.1986 
 
 Surface and Volume Properties
  Accessible surface: 465.393  Positive charged surface: 292.144  Negative charged surface: 173.249  Volume: 250.25
  Hydrophobic surface: 293.769  Hydrophilic surface: 171.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01239934
ENAMINE-ZINC01408245