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PUBCHEM-ZINC05312006

 MMsINC code: MMs03237460
Type: Neutral
Formula: C5H12N2
SMILES:   N(=C/NCC)/CC
InChI:   InChI=1/C5H12N2/c1-3-6-5-7-4-2/h5H,3-4H2,1-2H3,(H,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.10487e+08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 100.165 g/mol  logS: -0.40858  SlogP: 0.6441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722045  Sterimol/B1: 2.82849  Sterimol/B2: 2.85938  Sterimol/B3: 3.10858
  Sterimol/B4: 3.82137  Sterimol/L: 10.9191 
 
 Surface and Volume Properties
  Accessible surface: 316.432  Positive charged surface: 265.751  Negative charged surface: 50.6808  Volume: 122.375
  Hydrophobic surface: 219.261  Hydrophilic surface: 97.171
 
 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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Ions/Tautomers related molecules: no related molecules available.