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CHEMBLOCK-ZINC01425868

 MMsINC code: MMs00520905
Type: Neutral
Formula: C10H8N2O2
SMILES:   O1N=C(CC1C#N)c1ccc(O)cc1
InChI:   InChI=1/C10H8N2O2/c11-6-9-5-10(12-14-9)7-1-3-8(13)4-2-7/h1-4,9,13H,5H2/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=45.3322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.186 g/mol  logS: -1.96352  SlogP: 1.40878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706459  Sterimol/B1: 2.48314  Sterimol/B2: 2.8088  Sterimol/B3: 4.46263
  Sterimol/B4: 5.05291  Sterimol/L: 12.2308 
 
 Surface and Volume Properties
  Accessible surface: 379.297  Positive charged surface: 200.514  Negative charged surface: 178.783  Volume: 175.5
  Hydrophobic surface: 201.95  Hydrophilic surface: 177.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.