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ALFAAESAR-ZINC01701819

 MMsINC code: MMs00021984
Type: Neutral
Formula: C4H6N2O2
SMILES:   O=C1NC(=O)NC1C
InChI:   InChI=1/C4H6N2O2/c1-2-3(7)6-4(8)5-2/h2H,1H3,(H2,5,6,7,8)/t2-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-13.4396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.104 g/mol  logS: -0.46769  SlogP: -0.7857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172766  Sterimol/B1: 2.52021  Sterimol/B2: 3.32689  Sterimol/B3: 3.46025
  Sterimol/B4: 4.182  Sterimol/L: 8.12141 
 
 Surface and Volume Properties
  Accessible surface: 263.474  Positive charged surface: 163.141  Negative charged surface: 100.333  Volume: 98.625
  Hydrophobic surface: 75.1702  Hydrophilic surface: 188.3038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.