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CHEMBRIDGE-ZINC03876539

 MMsINC code: MMs00755287
Type: Tautomer
Formula: C17H18N4
SMILES:   n1c2c(n(C)c1N=Nc1c(cc(cc1C)C)C)cccc2
InChI:   InChI=1/C17H18N4/c1-11-9-12(2)16(13(3)10-11)19-20-17-18-14-7-5-6-8-15(14)21(17)4/h5-10H,1-4H3/b20-19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.359 g/mol  logS: -4.98799  SlogP: 5.27316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451171  Sterimol/B1: 3.25957  Sterimol/B2: 3.45917  Sterimol/B3: 4.14992
  Sterimol/B4: 5.29605  Sterimol/L: 16.7366 
 
 Surface and Volume Properties
  Accessible surface: 549.92  Positive charged surface: 342.821  Negative charged surface: 207.099  Volume: 286.75
  Hydrophobic surface: 519.803  Hydrophilic surface: 30.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00755286
CHEMBRIDGE-ZINC03876539