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PUBCHEM-ZINC01654212

 MMsINC code: MMs02817915
Type: Neutral
Formula: C5H8N4
SMILES:   n1cncc(NC)c1N
InChI:   InChI=1/C5H8N4/c1-7-4-2-8-3-9-5(4)6/h2-3,7H,1H3,(H2,6,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.2545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.147 g/mol  logS: -0.11634  SlogP: 0.1005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245457  Sterimol/B1: 2.37301  Sterimol/B2: 2.37697  Sterimol/B3: 3.60866
  Sterimol/B4: 4.28339  Sterimol/L: 9.68605 
 
 Surface and Volume Properties
  Accessible surface: 295.391  Positive charged surface: 251.255  Negative charged surface: 44.1366  Volume: 119.75
  Hydrophobic surface: 145.929  Hydrophilic surface: 149.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.