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PUBCHEM-ZINC02585501

 MMsINC code: MMs02905010
Type: Neutral
Formula: C3H8N2
SMILES:   N(N)CC=C
InChI:   InChI=1/C3H8N2/c1-2-3-5-4/h2,5H,1,3-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.2003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 72.111 g/mol  logS: 0.24194  SlogP: -0.3643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117307  Sterimol/B1: 2.18514  Sterimol/B2: 2.55929  Sterimol/B3: 2.67957
  Sterimol/B4: 2.9308  Sterimol/L: 9.1444 
 
 Surface and Volume Properties
  Accessible surface: 253.237  Positive charged surface: 176.583  Negative charged surface: 76.6542  Volume: 86.5
  Hydrophobic surface: 92.7604  Hydrophilic surface: 160.4766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.