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PUBCHEM-ZINC03647690

 MMsINC code: MMs03033271
Type: Neutral
Formula: C4H8N2O2
SMILES:   O1NC(=O)CC1CN
InChI:   InChI=1/C4H8N2O2/c5-2-3-1-4(7)6-8-3/h3H,1-2,5H2,(H,6,7)/t3-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.3914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.12 g/mol  logS: 0.26021  SlogP: -1.2348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121962  Sterimol/B1: 2.17542  Sterimol/B2: 2.81296  Sterimol/B3: 3.00358
  Sterimol/B4: 4.19043  Sterimol/L: 9.79117 
 
 Surface and Volume Properties
  Accessible surface: 282.708  Positive charged surface: 198.127  Negative charged surface: 84.5812  Volume: 105.625
  Hydrophobic surface: 103.406  Hydrophilic surface: 179.302
 
 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.