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ACROSORGANICS-ZINC04578995

 MMsINC code: MMs00018407
Type: Neutral
Formula: C3H6N2O2
SMILES:   O1CCN(N)C1=O
InChI:   InChI=1/C3H6N2O2/c4-5-1-2-7-3(5)6/h1-2,4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.3057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.093 g/mol  logS: 0.0313  SlogP: -0.6877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111112  Sterimol/B1: 2.17151  Sterimol/B2: 2.42237  Sterimol/B3: 2.54981
  Sterimol/B4: 4.75126  Sterimol/L: 7.79044 
 
 Surface and Volume Properties
  Accessible surface: 247.871  Positive charged surface: 183.277  Negative charged surface: 64.5938  Volume: 88.375
  Hydrophobic surface: 110.81  Hydrophilic surface: 137.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.