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PUBCHEM-ZINC05965961

 MMsINC code: MMs03465897
Type: Neutral
Formula: C4H6N2O2
SMILES:   O=C1N(C)C(=O)NC1
InChI:   InChI=1/C4H6N2O2/c1-6-3(7)2-5-4(6)8/h2H2,1H3,(H,5,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-13.3381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.104 g/mol  logS: -0.03449  SlogP: -0.832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779164  Sterimol/B1: 2.38268  Sterimol/B2: 2.51295  Sterimol/B3: 3.93611
  Sterimol/B4: 4.04643  Sterimol/L: 7.66699 
 
 Surface and Volume Properties
  Accessible surface: 269.7  Positive charged surface: 199.562  Negative charged surface: 70.1374  Volume: 99.375
  Hydrophobic surface: 122.328  Hydrophilic surface: 147.372
 
 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.