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PUBCHEM-ZINC05113519

 MMsINC code: MMs03201766
Type: Neutral
Formula: C6H17N3O
SMILES:   OCCNCCNCCN
InChI:   InChI=1/C6H17N3O/c7-1-2-8-3-4-9-5-6-10/h8-10H,1-7H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.5375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.222 g/mol  logS: 1.38676  SlogP: -1.8834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400397  Sterimol/B1: 2.38898  Sterimol/B2: 2.5946  Sterimol/B3: 2.74596
  Sterimol/B4: 3.18597  Sterimol/L: 14.2696 
 
 Surface and Volume Properties
  Accessible surface: 398.858  Positive charged surface: 356.978  Negative charged surface: 41.8791  Volume: 163
  Hydrophobic surface: 241.781  Hydrophilic surface: 157.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03201767
PUBCHEM-ZINC05113519