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ENAMINE-ZINC00580976

MMsINC code: MMs01233746

Type: Neutral
Formula: C14H12N2O2
SMILES:   Oc1cc(ccc1)\C=N\NC(=O)c1ccccc1
InChI:   InChI=1/C14H12N2O2/c17-13-8-4-5-11(9-13)10-15-16-14(18)12-6-2-1-3-7-12/h1-10,17H,(H,16,18)/b15-10+

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Potential Energy
Epot(MMFF94)=74.7429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.262 g/mol  logS: -3.1762  SlogP: 2.1561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00116263  Sterimol/B1: 2.13177  Sterimol/B2: 2.21598  Sterimol/B3: 3.47716
  Sterimol/B4: 4.64062  Sterimol/L: 16.4197 
 
 Surface and Volume Properties
  Accessible surface: 486.818  Positive charged surface: 266.93  Negative charged surface: 219.887  Volume: 232.75
  Hydrophobic surface: 361.588  Hydrophilic surface: 125.23
 
 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.