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FDA-ZINC03830904

 MMsINC code: MMs01726818
Type: Neutral
Formula: C7H14N4
SMILES:   N(=C(/NC(CC)(C)C)\N)/C#N
InChI:   InChI=1/C7H14N4/c1-4-7(2,3)11-6(9)10-5-8/h4H2,1-3H3,(H3,9,10,11)

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Drug Similarity  
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Potential Energy
Epot(MMFF94)=22.5808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.217 g/mol  logS: -1.42182  SlogP: 0.560384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165995  Sterimol/B1: 3.0528  Sterimol/B2: 3.20099  Sterimol/B3: 3.55522
  Sterimol/B4: 3.67675  Sterimol/L: 12.6064 
 
 Surface and Volume Properties
  Accessible surface: 353.742  Positive charged surface: 228.069  Negative charged surface: 125.672  Volume: 162.875
  Hydrophobic surface: 145.067  Hydrophilic surface: 208.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.