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PUBCHEM-ZINC05850232

 MMsINC code: MMs03416329
Type: Neutral
Formula: C5H11N2-
SMILES:   NC1CC[N-]CC1
InChI:   InChI=1/C5H11N2/c6-5-1-3-7-4-2-5/h5H,1-4,6H2/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.74286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 99.157 g/mol  logS: 0.37439  SlogP: 0.4812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226918  Sterimol/B1: 2.37144  Sterimol/B2: 2.57462  Sterimol/B3: 3.12804
  Sterimol/B4: 4.87693  Sterimol/L: 8.29437 
 
 Surface and Volume Properties
  Accessible surface: 276.756  Positive charged surface: 205.64  Negative charged surface: 71.1159  Volume: 110
  Hydrophobic surface: 195.324  Hydrophilic surface: 81.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 1  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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Ions/Tautomers related molecules: no related molecules available.