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NCID-ZINC04829388

 MMsINC code: MMs02410684
Type: Tautomer
Formula: C5H8N4
SMILES:   n1cc(N)c(N)c(N)c1
InChI:   InChI=1/C5H8N4/c6-3-1-9-2-4(7)5(3)8/h1-2H,6-7H2,(H2,8,9)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.147 g/mol  logS: 0.71062  SlogP: -0.1718  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.08987e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09778  Sterimol/B3: 2.50836
  Sterimol/B4: 5.44643  Sterimol/L: 9.12748 
 
 Surface and Volume Properties
  Accessible surface: 283.235  Positive charged surface: 231.189  Negative charged surface: 52.046  Volume: 116.125
  Hydrophobic surface: 113.342  Hydrophilic surface: 169.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  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:


MMs02410683
NCID-ZINC04829388