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NCID-ZINC01679210

 MMsINC code: MMs02313830
Type: Tautomer
Formula: C7H17N3
SMILES:   N(CC)(CC)C(NCC)=N
InChI:   InChI=1/C7H17N3/c1-4-9-7(8)10(5-2)6-3/h4-6H2,1-3H3,(H2,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-26.5893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.234 g/mol  logS: -0.68073  SlogP: 0.87247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120183  Sterimol/B1: 2.51577  Sterimol/B2: 3.06  Sterimol/B3: 3.35394
  Sterimol/B4: 5.57371  Sterimol/L: 11.5231 
 
 Surface and Volume Properties
  Accessible surface: 370.007  Positive charged surface: 283.882  Negative charged surface: 86.1248  Volume: 165.25
  Hydrophobic surface: 241.9  Hydrophilic surface: 128.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs02313829
NCID-ZINC01679210