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PUBCHEM-ZINC01667963

 MMsINC code: MMs02818450
Type: Neutral
Formula: C5H4N6
SMILES:   n1cnc2nncnc2c1N
InChI:   InChI=1/C5H4N6/c6-4-3-5(9-1-8-4)11-10-2-7-3/h1-2H,(H2,6,8,9,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.129 g/mol  logS: -1.32298  SlogP: -0.603  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.61355e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09884  Sterimol/B3: 3.53764
  Sterimol/B4: 4.3274  Sterimol/L: 9.02853 
 
 Surface and Volume Properties
  Accessible surface: 291.759  Positive charged surface: 197.118  Negative charged surface: 94.6411  Volume: 122.875
  Hydrophobic surface: 44.3549  Hydrophilic surface: 247.4041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.