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NCID-ZINC01577788

 MMsINC code: MMs02235977
Type: Neutral
Formula: C8H19N3
SMILES:   N(N=NCCCC)CCCC
InChI:   InChI=1/C8H19N3/c1-3-5-7-9-11-10-8-6-4-2/h3-8H2,1-2H3,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.95017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.261 g/mol  logS: -1.41565  SlogP: 2.5434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034173  Sterimol/B1: 2.62424  Sterimol/B2: 2.66083  Sterimol/B3: 3.12725
  Sterimol/B4: 3.7632  Sterimol/L: 16.5596 
 
 Surface and Volume Properties
  Accessible surface: 436.391  Positive charged surface: 343.419  Negative charged surface: 92.9715  Volume: 186
  Hydrophobic surface: 355.649  Hydrophilic surface: 80.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.