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PUBCHEM-ZINC05113173

 MMsINC code: MMs03201522
Type: Neutral
Formula: C7H18N4O
SMILES:   O=NN(CCCCN)CCCN
InChI:   InChI=1/C7H18N4O/c8-4-1-2-6-11(10-12)7-3-5-9/h1-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.08443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.248 g/mol  logS: 0.22114  SlogP: 0.0575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651649  Sterimol/B1: 2.62051  Sterimol/B2: 2.96181  Sterimol/B3: 3.40795
  Sterimol/B4: 5.03035  Sterimol/L: 14.1266 
 
 Surface and Volume Properties
  Accessible surface: 426.203  Positive charged surface: 327.104  Negative charged surface: 99.0983  Volume: 183.5
  Hydrophobic surface: 291.218  Hydrophilic surface: 134.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03201523
PUBCHEM-ZINC05113173