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AURORAFEINCHEMIE-ZINC00131847

 MMsINC code: MMs00445897
Type: Neutral
Formula: C6H6N4O
SMILES:   O(C)c1nc(N)c(cn1)C#N
InChI:   InChI=1/C6H6N4O/c1-11-6-9-3-4(2-7)5(8)10-6/h3H,1H3,(H2,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.45154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.141 g/mol  logS: -1.32293  SlogP: -0.060916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014984  Sterimol/B1: 2.37454  Sterimol/B2: 2.37458  Sterimol/B3: 3.70578
  Sterimol/B4: 4.14451  Sterimol/L: 11.4775 
 
 Surface and Volume Properties
  Accessible surface: 329.256  Positive charged surface: 242.303  Negative charged surface: 86.9533  Volume: 136.625
  Hydrophobic surface: 141.337  Hydrophilic surface: 187.919
 
 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.