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NANOSIN-ZINC04738117

 MMsINC code: MMs02210414
Type: Neutral
Formula: C2H4N2O2
SMILES:   O=C(N)\C=N/O
InChI:   InChI=1/C2H4N2O2/c3-2(5)1-4-6/h1,6H,(H2,3,5)/b4-1+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.1746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 88.066 g/mol  logS: 0.28313  SlogP: -1.0683  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.7045e-07  Sterimol/B1: 1.992  Sterimol/B2: 1.99266  Sterimol/B3: 2.5649
  Sterimol/B4: 3.69882  Sterimol/L: 9.02787 
 
 Surface and Volume Properties
  Accessible surface: 234.501  Positive charged surface: 146.262  Negative charged surface: 88.2389  Volume: 74.75
  Hydrophobic surface: 16.7327  Hydrophilic surface: 217.7683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.