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LOPAC-ZINC01529581

 MMsINC code: MMs02125461
Type: Tautomer
Formula: C6H16N6
SMILES:   N(CCCCNC(N)=N)C(N)=N
InChI:   InChI=1/C6H16N6/c7-5(8)11-3-1-2-4-12-6(9)10/h1-4H2,(H4,7,8,11)(H4,9,10,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-76.0637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.236 g/mol  logS: -0.63516  SlogP: -1.26726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018846  Sterimol/B1: 2.37494  Sterimol/B2: 2.37581  Sterimol/B3: 2.79228
  Sterimol/B4: 3.77714  Sterimol/L: 14.4213 
 
 Surface and Volume Properties
  Accessible surface: 406.067  Positive charged surface: 313.453  Negative charged surface: 92.6142  Volume: 174.625
  Hydrophobic surface: 116.904  Hydrophilic surface: 289.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02125460
LOPAC-ZINC01529581