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CHEMBRIDGE-ZINC04265729

 MMsINC code: MMs00766922
Type: Tautomer
Formula: C18H19N5
SMILES:   n1c(nc2c(cccc2)c1N1CCN(CC1)C)-c1cccnc1
InChI:   InChI=1/C18H19N5/c1-22-9-11-23(12-10-22)18-15-6-2-3-7-16(15)20-17(21-18)14-5-4-8-19-13-14/h2-8,13H,9-12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.385 g/mol  logS: -3.84734  SlogP: 2.4436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673517  Sterimol/B1: 3.57727  Sterimol/B2: 3.58002  Sterimol/B3: 3.86319
  Sterimol/B4: 8.83056  Sterimol/L: 15.0748 
 
 Surface and Volume Properties
  Accessible surface: 558.084  Positive charged surface: 420.322  Negative charged surface: 128.074  Volume: 305.625
  Hydrophobic surface: 503.137  Hydrophilic surface: 54.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00766921
CHEMBRIDGE-ZINC04265729