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CHEMBRIDGE-ZINC00075727

 MMsINC code: MMs00586329
Type: Tautomer
Formula: C14H17N5
SMILES:   n1c(cc(nc1NC(Nc1ccccc1C)=N)C)C
InChI:   InChI=1/C14H17N5/c1-9-6-4-5-7-12(9)18-13(15)19-14-16-10(2)8-11(3)17-14/h4-8H,1-3H3,(H3,15,16,17,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.2648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.325 g/mol  logS: -3.74466  SlogP: 2.86063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890643  Sterimol/B1: 2.37348  Sterimol/B2: 4.14948  Sterimol/B3: 4.60598
  Sterimol/B4: 5.75199  Sterimol/L: 15.5084 
 
 Surface and Volume Properties
  Accessible surface: 512.868  Positive charged surface: 342.466  Negative charged surface: 170.402  Volume: 258.375
  Hydrophobic surface: 422  Hydrophilic surface: 90.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00586328
CHEMBRIDGE-ZINC00075727