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MAYBRIDGE-ZINC00170540

 MMsINC code: MMs02145909
Type: Neutral
Formula: C13H10N2O2
SMILES:   o1c(ccc1C(=O)NN)C#Cc1ccccc1
InChI:   InChI=1/C13H10N2O2/c14-15-13(16)12-9-8-11(17-12)7-6-10-4-2-1-3-5-10/h1-5,8-9H,14H2,(H,15,16)

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Potential Energy
Epot(MMFF94)=58.2678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.235 g/mol  logS: -4.19112  SlogP: 1.28291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00107646  Sterimol/B1: 2.11372  Sterimol/B2: 2.16931  Sterimol/B3: 3.52505
  Sterimol/B4: 5.28213  Sterimol/L: 16.0732 
 
 Surface and Volume Properties
  Accessible surface: 477.022  Positive charged surface: 254.15  Negative charged surface: 222.872  Volume: 218.625
  Hydrophobic surface: 334.073  Hydrophilic surface: 142.949
 
 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.