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CHEMBRIDGE-ZINC00213871

 MMsINC code: MMs00596179
Type: Tautomer
Formula: C15H16N6
SMILES:   [nH]1c2ncnc(N3CCN(CC3)c3ccccc3)c2nc1
InChI:   InChI=1/C15H16N6/c1-2-4-12(5-3-1)20-6-8-21(9-7-20)15-13-14(17-10-16-13)18-11-19-15/h1-5,10-11H,6-9H2,(H,16,17,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.335 g/mol  logS: -3.5812  SlogP: 1.6795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436062  Sterimol/B1: 2.73015  Sterimol/B2: 3.23487  Sterimol/B3: 4.17563
  Sterimol/B4: 4.9016  Sterimol/L: 15.9304 
 
 Surface and Volume Properties
  Accessible surface: 503.688  Positive charged surface: 385.179  Negative charged surface: 118.51  Volume: 264.75
  Hydrophobic surface: 374.786  Hydrophilic surface: 128.902
 
 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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Parent related molecule:


MMs00596178
CHEMBRIDGE-ZINC00213871