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NCID-ZINC00005467

 MMsINC code: MMs02212889
Type: Neutral
Formula: C6H4N2O2
SMILES:   O=C1NC(=O)NC=C1C#C
InChI:   InChI=1/C6H4N2O2/c1-2-4-3-7-6(10)8-5(4)9/h1,3H,(H2,7,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-9.73263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.11 g/mol  logS: -1.34129  SlogP: -0.657092  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.04478e-06  Sterimol/B1: 2.0973  Sterimol/B2: 2.09828  Sterimol/B3: 3.62978
  Sterimol/B4: 4.05165  Sterimol/L: 10.8385 
 
 Surface and Volume Properties
  Accessible surface: 296.159  Positive charged surface: 126.78  Negative charged surface: 169.379  Volume: 119.625
  Hydrophobic surface: 143.389  Hydrophilic surface: 152.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.