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APOLLO-ZINC00169364

 MMsINC code: MMs00048410
Type: Neutral
Formula: C5H6N4
SMILES:   n1n(C)c(N)c(c1)C#N
InChI:   InChI=1/C5H6N4/c1-9-5(7)4(2-6)3-8-9/h3H,7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.2584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 122.131 g/mol  logS: -0.098  SlogP: 0.233184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287962  Sterimol/B1: 2.0973  Sterimol/B2: 2.51293  Sterimol/B3: 3.72455
  Sterimol/B4: 3.95804  Sterimol/L: 9.93895 
 
 Surface and Volume Properties
  Accessible surface: 297.177  Positive charged surface: 205.168  Negative charged surface: 92.0091  Volume: 119
  Hydrophobic surface: 147.641  Hydrophilic surface: 149.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.