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NCID-ZINC01685055

 MMsINC code: MMs02318302
Type: Neutral
Formula: C5H12N2
SMILES:   NC1CCCC1N
InChI:   InChI=1/C5H12N2/c6-4-2-1-3-5(4)7/h4-5H,1-3,6-7H2/t4-,5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.7008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 100.165 g/mol  logS: 0.27259  SlogP: -0.1751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.318405  Sterimol/B1: 2.50137  Sterimol/B2: 2.56274  Sterimol/B3: 3.44815
  Sterimol/B4: 5.00503  Sterimol/L: 7.7784 
 
 Surface and Volume Properties
  Accessible surface: 283.622  Positive charged surface: 234.261  Negative charged surface: 49.3612  Volume: 113.125
  Hydrophobic surface: 166.873  Hydrophilic surface: 116.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs02318303
NCID-ZINC01685055