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PUBCHEM-ZINC06036544

 MMsINC code: MMs03506413
Type: Neutral
Formula: C6H17N3
SMILES:   N(C(CN)C)C(CN)C
InChI:   InChI=1/C6H17N3/c1-5(3-7)9-6(2)4-8/h5-6,9H,3-4,7-8H2,1-2H3/t5-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=18.4877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.223 g/mol  logS: 0.60538  SlogP: -0.7296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233119  Sterimol/B1: 2.06057  Sterimol/B2: 2.20026  Sterimol/B3: 3.73138
  Sterimol/B4: 5.75006  Sterimol/L: 9.5921 
 
 Surface and Volume Properties
  Accessible surface: 345.467  Positive charged surface: 286.903  Negative charged surface: 58.5633  Volume: 152.25
  Hydrophobic surface: 188.934  Hydrophilic surface: 156.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03506414
PUBCHEM-ZINC06036544