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NCID-ZINC01602495

 MMsINC code: MMs02255335
Type: Tautomer
Formula: C6H13N
SMILES:   NC1CCCC1C
InChI:   InChI=1/C6H13N/c1-5-3-2-4-6(5)7/h5-6H,2-4,7H2,1H3/t5-,6+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.9836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 99.177 g/mol  logS: -0.43959  SlogP: 1.1337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.257576  Sterimol/B1: 2.89995  Sterimol/B2: 3.04941  Sterimol/B3: 3.15268
  Sterimol/B4: 4.60272  Sterimol/L: 8.11172 
 
 Surface and Volume Properties
  Accessible surface: 288.06  Positive charged surface: 232.056  Negative charged surface: 56.0048  Volume: 118.875
  Hydrophobic surface: 221.483  Hydrophilic surface: 66.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs02255334
NCID-ZINC01602495