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PUBCHEM-ZINC05847065

 MMsINC code: MMs03414310
Type: Neutral
Formula: C5H11N2-
SMILES:   NC1[N-]CCCC1
InChI:   InChI=1/C5H11N2/c6-5-3-1-2-4-7-5/h5H,1-4,6H2/q-1/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-21.8532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 99.157 g/mol  logS: 0.29189  SlogP: 0.8288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18189  Sterimol/B1: 2.43946  Sterimol/B2: 2.56995  Sterimol/B3: 3.18435
  Sterimol/B4: 4.77871  Sterimol/L: 8.73646 
 
 Surface and Volume Properties
  Accessible surface: 278.288  Positive charged surface: 212.933  Negative charged surface: 65.355  Volume: 110.375
  Hydrophobic surface: 194.147  Hydrophilic surface: 84.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 1  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03414311
PUBCHEM-ZINC05847065