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PUBCHEM-ZINC04202800

 MMsINC code: MMs03099059
Type: Neutral
Formula: C4H8N2O2
SMILES:   O=C1N(CNC1)CO
InChI:   InChI=1/C4H8N2O2/c7-3-6-2-5-1-4(6)8/h5,7H,1-3H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-4.98961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.12 g/mol  logS: 1.21864  SlogP: -1.6745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120031  Sterimol/B1: 2.62807  Sterimol/B2: 2.65162  Sterimol/B3: 3.25474
  Sterimol/B4: 4.17247  Sterimol/L: 8.65097 
 
 Surface and Volume Properties
  Accessible surface: 281.649  Positive charged surface: 219.123  Negative charged surface: 62.5255  Volume: 106.75
  Hydrophobic surface: 129.277  Hydrophilic surface: 152.372
 
 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.