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NCID-ZINC05181063

 MMsINC code: MMs02446356
Type: Neutral
Formula: C4H8N2O2
SMILES:   O1CCN(NC)C1=O
InChI:   InChI=1/C4H8N2O2/c1-5-6-2-3-8-4(6)7/h5H,2-3H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.6989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.12 g/mol  logS: 0.41993  SlogP: -0.427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136904  Sterimol/B1: 2.43854  Sterimol/B2: 2.959  Sterimol/B3: 3.11312
  Sterimol/B4: 4.08515  Sterimol/L: 9.28743 
 
 Surface and Volume Properties
  Accessible surface: 279.252  Positive charged surface: 222.836  Negative charged surface: 56.4164  Volume: 108.125
  Hydrophobic surface: 182.391  Hydrophilic surface: 96.861
 
 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.