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PUBCHEM-ZINC05113942

 MMsINC code: MMs03202030
Type: Neutral
Formula: C6H17N3
SMILES:   NC(CCCN)CCN
InChI:   InChI=1/C6H17N3/c7-4-1-2-6(9)3-5-8/h6H,1-5,7-9H2/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=-2.49554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.223 g/mol  logS: 0.73007  SlogP: -0.5986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728029  Sterimol/B1: 2.6594  Sterimol/B2: 3.11624  Sterimol/B3: 3.28529
  Sterimol/B4: 3.37033  Sterimol/L: 12.9263 
 
 Surface and Volume Properties
  Accessible surface: 362.303  Positive charged surface: 311.585  Negative charged surface: 50.7176  Volume: 152.625
  Hydrophobic surface: 181.658  Hydrophilic surface: 180.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03202031
PUBCHEM-ZINC05113942