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PUBCHEM-ZINC05839322

 MMsINC code: MMs03409809
Type: Neutral
Formula: C9H16N4
SMILES:   n1c(N)c(cnc1C)CN(CC)C
InChI:   InChI=1/C9H16N4/c1-4-13(3)6-8-5-11-7(2)12-9(8)10/h5H,4,6H2,1-3H3,(H2,10,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.8626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.255 g/mol  logS: -0.51083  SlogP: 1.08532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103285  Sterimol/B1: 2.23609  Sterimol/B2: 3.97171  Sterimol/B3: 4.07674
  Sterimol/B4: 4.21743  Sterimol/L: 13.1041 
 
 Surface and Volume Properties
  Accessible surface: 402.392  Positive charged surface: 318.836  Negative charged surface: 83.5559  Volume: 191.625
  Hydrophobic surface: 279.438  Hydrophilic surface: 122.954
 
 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


MMs03409810
PUBCHEM-ZINC05839322