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APOLLO-ZINC00165358

 MMsINC code: MMs00047710
Type: Neutral
Formula: C6H6N4
SMILES:   n1c(N)c(cnc1C)C#N
InChI:   InChI=1/C6H6N4/c1-4-9-3-5(2-7)6(8)10-4/h3H,1H3,(H2,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.1937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.142 g/mol  logS: -0.6631  SlogP: 0.238904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204021  Sterimol/B1: 2.09818  Sterimol/B2: 2.51205  Sterimol/B3: 3.81256
  Sterimol/B4: 4.34865  Sterimol/L: 10.5883 
 
 Surface and Volume Properties
  Accessible surface: 312.429  Positive charged surface: 205.76  Negative charged surface: 106.669  Volume: 128.5
  Hydrophobic surface: 137.15  Hydrophilic surface: 175.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.