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PUBCHEM-ZINC01707069

 MMsINC code: MMs02818995
Type: Neutral
Formula: C8H14N4
SMILES:   n1c(N)c(cnc1C)CN(C)C
InChI:   InChI=1/C8H14N4/c1-6-10-4-7(5-12(2)3)8(9)11-6/h4H,5H2,1-3H3,(H2,9,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.5481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.228 g/mol  logS: -0.18362  SlogP: 0.69522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951892  Sterimol/B1: 2.99802  Sterimol/B2: 3.33566  Sterimol/B3: 3.34173
  Sterimol/B4: 4.58584  Sterimol/L: 11.8234 
 
 Surface and Volume Properties
  Accessible surface: 377.656  Positive charged surface: 314.241  Negative charged surface: 63.4151  Volume: 174.875
  Hydrophobic surface: 275.8  Hydrophilic surface: 101.856
 
 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


MMs02818996
PUBCHEM-ZINC01707069