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NCID-ZINC01693048

 MMsINC code: MMs02324658
Type: Tautomer
Formula: C12H19N5
SMILES:   N(/NC(N)=N)=C\c1ccc(N(CC)CC)cc1
InChI:   InChI=1/C12H19N5/c1-3-17(4-2)11-7-5-10(6-8-11)9-15-16-12(13)14/h5-9H,3-4H2,1-2H3,(H4,13,14,16)/b15-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.1738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.319 g/mol  logS: -2.50005  SlogP: 1.34977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335453  Sterimol/B1: 2.99362  Sterimol/B2: 3.1958  Sterimol/B3: 4.31913
  Sterimol/B4: 4.72593  Sterimol/L: 15.5639 
 
 Surface and Volume Properties
  Accessible surface: 485.973  Positive charged surface: 342.973  Negative charged surface: 142.999  Volume: 246.875
  Hydrophobic surface: 260.141  Hydrophilic surface: 225.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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:


MMs02324657
NCID-ZINC01693048