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PUBCHEM-ZINC05412910

 MMsINC code: MMs03261082
Type: Neutral
Formula: C6H16N4
SMILES:   N(=C(/NCCCCN)\N)/C
InChI:   InChI=1/C6H16N4/c1-9-6(8)10-5-3-2-4-7/h2-5,7H2,1H3,(H3,8,9,10)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-28.7524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.222 g/mol  logS: 0.10001  SlogP: -0.7406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356747  Sterimol/B1: 1.969  Sterimol/B2: 2.37253  Sterimol/B3: 2.51321
  Sterimol/B4: 5.41098  Sterimol/L: 13.14 
 
 Surface and Volume Properties
  Accessible surface: 380.976  Positive charged surface: 333.702  Negative charged surface: 47.274  Volume: 160.375
  Hydrophobic surface: 220.379  Hydrophilic surface: 160.597
 
 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


MMs03261083
PUBCHEM-ZINC05412910