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PUBCHEM-ZINC02019315

 MMsINC code: MMs02854968
Type: Neutral
Formula: C5H14N4
SMILES:   N(CCNC(N)=N)(C)C
InChI:   InChI=1/C5H14N4/c1-9(2)4-3-8-5(6)7/h3-4H2,1-2H3,(H4,6,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-18.6161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.195 g/mol  logS: 0.19103  SlogP: -0.96893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704952  Sterimol/B1: 2.11231  Sterimol/B2: 2.48995  Sterimol/B3: 3.28875
  Sterimol/B4: 4.37779  Sterimol/L: 11.352 
 
 Surface and Volume Properties
  Accessible surface: 342.452  Positive charged surface: 297.73  Negative charged surface: 44.722  Volume: 140.5
  Hydrophobic surface: 192.625  Hydrophilic surface: 149.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02854969
PUBCHEM-ZINC02019315