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CHEMSTAR-ZINC00297915

 MMsINC code: MMs01074560
Type: Neutral
Formula: C14H12N2O2
SMILES:   Oc1cc(ccc1)\C=N\c1ccccc1C(=O)N
InChI:   InChI=1/C14H12N2O2/c15-14(18)12-6-1-2-7-13(12)16-9-10-4-3-5-11(17)8-10/h1-9,17H,(H2,15,18)/b16-9+

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Potential Energy
Epot(MMFF94)=62.6417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.262 g/mol  logS: -3.19979  SlogP: 2.2417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388143  Sterimol/B1: 2.80888  Sterimol/B2: 3.11196  Sterimol/B3: 3.37106
  Sterimol/B4: 6.3331  Sterimol/L: 13.8599 
 
 Surface and Volume Properties
  Accessible surface: 464.918  Positive charged surface: 278.563  Negative charged surface: 186.355  Volume: 229.875
  Hydrophobic surface: 309.912  Hydrophilic surface: 155.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.