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MAYBRIDGE-ZINC00150418

 MMsINC code: MMs02141569
Type: Neutral
Formula: C8H12N4
SMILES:   n1n(C(C)(C)C)c(N)c(c1)C#N
InChI:   InChI=1/C8H12N4/c1-8(2,3)12-7(10)6(4-9)5-11-12/h5H,10H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.2895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.212 g/mol  logS: -1.07963  SlogP: 1.40348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18782  Sterimol/B1: 2.37553  Sterimol/B2: 2.94331  Sterimol/B3: 4.86483
  Sterimol/B4: 4.8737  Sterimol/L: 11.3985 
 
 Surface and Volume Properties
  Accessible surface: 362.956  Positive charged surface: 235.929  Negative charged surface: 127.026  Volume: 167.875
  Hydrophobic surface: 185.108  Hydrophilic surface: 177.848
 
 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.