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NCID-ZINC04880181

 MMsINC code: MMs02412089
Type: Neutral
Formula: C7H8N2O2
SMILES:   OC(=O)c1cc(N)ccc1N
InChI:   InChI=1/C7H8N2O2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,8-9H2,(H,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.5744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.153 g/mol  logS: -0.79604  SlogP: 0.5492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000561369  Sterimol/B1: 2.09978  Sterimol/B2: 2.11844  Sterimol/B3: 3.22686
  Sterimol/B4: 5.34998  Sterimol/L: 9.83782 
 
 Surface and Volume Properties
  Accessible surface: 320.499  Positive charged surface: 208.846  Negative charged surface: 111.653  Volume: 137.375
  Hydrophobic surface: 122.662  Hydrophilic surface: 197.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02412090
NCID-ZINC04880181