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PUBCHEM-ZINC03647691

 MMsINC code: MMs03033272
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-/m1/s1

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Potential Energy
Epot(MMFF94)=14.5235 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: 0.102818  Sterimol/B1: 2.24428  Sterimol/B2: 2.77385  Sterimol/B3: 3.00728
  Sterimol/B4: 4.29397  Sterimol/L: 9.82281 
 
 Surface and Volume Properties
  Accessible surface: 280.658  Positive charged surface: 198.062  Negative charged surface: 82.5951  Volume: 104.75
  Hydrophobic surface: 105.961  Hydrophilic surface: 174.697
 
 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


MMs03033273
PUBCHEM-ZINC03647691