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MAYBRIDGE-ZINC04301661

 MMsINC code: MMs02164392
Type: Neutral
Formula: C8H14N4
SMILES:   n1ccn(c1)CCCNC(=N)C
InChI:   InChI=1/C8H14N4/c1-8(9)11-3-2-5-12-6-4-10-7-12/h4,6-7H,2-3,5H2,1H3,(H2,9,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.4547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.228 g/mol  logS: -0.46557  SlogP: 1.12637  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0742768  Sterimol/B1: 2.48031  Sterimol/B2: 3.54104  Sterimol/B3: 3.56123
  Sterimol/B4: 4.16178  Sterimol/L: 13.742 
 
 Surface and Volume Properties
  Accessible surface: 400.08  Positive charged surface: 304.33  Negative charged surface: 95.7496  Volume: 176.125
  Hydrophobic surface: 291.494  Hydrophilic surface: 108.586
 
 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


MMs02164393
MAYBRIDGE-ZINC04301661