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PUBCHEM-ZINC05113601

 MMsINC code: MMs03201811
Type: Neutral
Formula: C2H5N3O
SMILES:   OCCN=[N+]=[N-]
InChI:   InChI=1/C2H5N3O/c3-5-4-1-2-6/h6H,1-2H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.3911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 87.082 g/mol  logS: 0.44588  SlogP: 0.289  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.150724  Sterimol/B1: 2.11511  Sterimol/B2: 2.37298  Sterimol/B3: 2.90671
  Sterimol/B4: 3.23489  Sterimol/L: 9.00434 
 
 Surface and Volume Properties
  Accessible surface: 246.738  Positive charged surface: 146.391  Negative charged surface: 100.348  Volume: 79.375
  Hydrophobic surface: 101.286  Hydrophilic surface: 145.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.