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NCID-ZINC01679211

 MMsINC code: MMs02313832
Type: Tautomer
Formula: C7H17N3
SMILES:   N(CC)C(NCC)=NCC
InChI:   InChI=1/C7H17N3/c1-4-8-7(9-5-2)10-6-3/h4-6H2,1-3H3,(H2,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.4259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.234 g/mol  logS: -0.68073  SlogP: 0.5813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827991  Sterimol/B1: 2.05249  Sterimol/B2: 2.84002  Sterimol/B3: 3.0772
  Sterimol/B4: 6.70106  Sterimol/L: 11.7883 
 
 Surface and Volume Properties
  Accessible surface: 381.851  Positive charged surface: 296.969  Negative charged surface: 84.8821  Volume: 163.875
  Hydrophobic surface: 256.653  Hydrophilic surface: 125.198
 
 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:


MMs02313831
NCID-ZINC01679211