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PUBCHEM-ZINC05848952

 MMsINC code: MMs03415567
Type: Neutral
Formula: C4H8N2-2
SMILES:   [NH-]C1CCC1[NH-]
InChI:   InChI=1/C4H8N2/c5-3-1-2-4(3)6/h3-6H,1-2H2/q-2/t3-,4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 84.122 g/mol  logS: 0.42558  SlogP: 0.0832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.271045  Sterimol/B1: 2.08991  Sterimol/B2: 2.81498  Sterimol/B3: 2.89853
  Sterimol/B4: 4.39017  Sterimol/L: 7.79866 
 
 Surface and Volume Properties
  Accessible surface: 259.744  Positive charged surface: 56.0958  Negative charged surface: 63.6708  Volume: 92.875
  Hydrophobic surface: 146.598  Hydrophilic surface: 113.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  Acid groups: 2  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: no related molecules available.