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CHEMBRIDGE-ZINC02146309

 MMsINC code: MMs00703105
Type: Tautomer
Formula: C14H16N6
SMILES:   n1cnc2n(cnc2c1N)CCNCc1ccccc1
InChI:   InChI=1/C14H16N6/c15-13-12-14(18-9-17-13)20(10-19-12)7-6-16-8-11-4-2-1-3-5-11/h1-5,9-10,16H,6-8H2,(H2,15,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.6757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.324 g/mol  logS: -2.93293  SlogP: 1.7311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291046  Sterimol/B1: 2.88719  Sterimol/B2: 3.42684  Sterimol/B3: 4.51649
  Sterimol/B4: 4.7619  Sterimol/L: 17.5838 
 
 Surface and Volume Properties
  Accessible surface: 529.806  Positive charged surface: 385  Negative charged surface: 144.806  Volume: 263.5
  Hydrophobic surface: 351.867  Hydrophilic surface: 177.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00703104
CHEMBRIDGE-ZINC02146309