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NCID-ZINC01675095

 MMsINC code: MMs02310478
Type: Tautomer
Formula: C9H21N3
SMILES:   N(=C(\N(CC)CC)/NCC)/CC
InChI:   InChI=1/C9H21N3/c1-5-10-9(11-6-2)12(7-3)8-4/h5-8H2,1-4H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-5.00981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.288 g/mol  logS: -0.90195  SlogP: 1.3136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.256493  Sterimol/B1: 3.47176  Sterimol/B2: 4.16499  Sterimol/B3: 4.53293
  Sterimol/B4: 5.74897  Sterimol/L: 10.9611 
 
 Surface and Volume Properties
  Accessible surface: 418.262  Positive charged surface: 332.636  Negative charged surface: 85.6255  Volume: 204.375
  Hydrophobic surface: 307.018  Hydrophilic surface: 111.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02310477
NCID-ZINC01675095