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LOPAC-ZINC03870324

 MMsINC code: MMs02125890
Type: Neutral
Formula: C4H8N2O2
SMILES:   O=C1N(O)CCC1N
InChI:   InChI=1/C4H8N2O2/c5-3-1-2-6(8)4(3)7/h3,8H,1-2,5H2/t3-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.6529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.12 g/mol  logS: 0.39153  SlogP: -1.0648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.29218  Sterimol/B1: 2.31818  Sterimol/B2: 2.49006  Sterimol/B3: 3.30025
  Sterimol/B4: 5.06126  Sterimol/L: 8.27392 
 
 Surface and Volume Properties
  Accessible surface: 276.683  Positive charged surface: 190.615  Negative charged surface: 86.0674  Volume: 105.625
  Hydrophobic surface: 118.052  Hydrophilic surface: 158.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.