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PUBCHEM-ZINC05318951

 MMsINC code: MMs03239177
Type: Neutral
Formula: C11H13N3O2
SMILES:   OC(=O)\C=C\c1cc(N=NN(C)C)ccc1
InChI:   InChI=1/C11H13N3O2/c1-14(2)13-12-10-5-3-4-9(8-10)6-7-11(15)16/h3-8H,1-2H3,(H,15,16)/b7-6+,13-12+

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Potential Energy
Epot(MMFF94)=43.8559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.244 g/mol  logS: -1.70191  SlogP: 2.3447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00685877  Sterimol/B1: 2.10568  Sterimol/B2: 2.51292  Sterimol/B3: 2.51318
  Sterimol/B4: 6.55983  Sterimol/L: 16.3885 
 
 Surface and Volume Properties
  Accessible surface: 466.777  Positive charged surface: 307.619  Negative charged surface: 159.158  Volume: 216.25
  Hydrophobic surface: 362.985  Hydrophilic surface: 103.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.