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PUBCHEM-ZINC05828027

 MMsINC code: MMs03403606
Type: Neutral
Formula: C7H6N2O2
SMILES:   O=C1NC(=O)N(C=C1)CC#C
InChI:   InChI=1/C7H6N2O2/c1-2-4-9-5-3-6(10)8-7(9)11/h1,3,5H,4H2,(H,8,10,11)

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Potential Energy
Epot(MMFF94)=-14.4275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.137 g/mol  logS: -1.22571  SlogP: -0.314892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170193  Sterimol/B1: 2.31975  Sterimol/B2: 3.57837  Sterimol/B3: 3.98897
  Sterimol/B4: 4.19935  Sterimol/L: 10.6123 
 
 Surface and Volume Properties
  Accessible surface: 327.104  Positive charged surface: 153.574  Negative charged surface: 173.531  Volume: 137
  Hydrophobic surface: 182.822  Hydrophilic surface: 144.282
 
 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.