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MDPI-ZINC00403073

 MMsINC code: MMs02175670
Type: Neutral
Formula: C6H8N2O2
SMILES:   O=C1NC(=O)N(C=C1C)C
InChI:   InChI=1/C6H8N2O2/c1-4-3-8(2)6(10)7-5(4)9/h3H,1-2H3,(H,7,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-12.3651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.142 g/mol  logS: -0.32401  SlogP: 0.0718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042447  Sterimol/B1: 2.51199  Sterimol/B2: 2.51599  Sterimol/B3: 2.53314
  Sterimol/B4: 5.04171  Sterimol/L: 9.41534 
 
 Surface and Volume Properties
  Accessible surface: 307.438  Positive charged surface: 203.354  Negative charged surface: 104.084  Volume: 128.625
  Hydrophobic surface: 188.89  Hydrophilic surface: 118.548
 
 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.