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NCID-ZINC04217340

 MMsINC code: MMs02383292
Type: Tautomer
Formula: C8H19N5
SMILES:   N(CCCCCC)C(NC(N)=N)=N
InChI:   InChI=1/C8H19N5/c1-2-3-4-5-6-12-8(11)13-7(9)10/h2-6H2,1H3,(H6,9,10,11,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-29.0145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.275 g/mol  logS: -2.41501  SlogP: 0.57414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360665  Sterimol/B1: 2.72152  Sterimol/B2: 3.13012  Sterimol/B3: 3.18283
  Sterimol/B4: 4.29153  Sterimol/L: 15.6736 
 
 Surface and Volume Properties
  Accessible surface: 455.694  Positive charged surface: 353.515  Negative charged surface: 102.179  Volume: 201.625
  Hydrophobic surface: 223.767  Hydrophilic surface: 231.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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:


MMs02383291
NCID-ZINC04217340