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NCID-ZINC01578299

 MMsINC code: MMs02236374
Type: Neutral
Formula: C15H11NO2
SMILES:   O=C1C2=C(C3CCC2C=C3)C(=O)c2c1ccnc2
InChI:   InChI=1/C15H11NO2/c17-14-10-5-6-16-7-11(10)15(18)13-9-3-1-8(2-4-9)12(13)14/h1,3,5-9H,2,4H2/t8-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=62.6369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.258 g/mol  logS: -2.7573  SlogP: 2.3532  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.120108  Sterimol/B1: 3.13108  Sterimol/B2: 3.4892  Sterimol/B3: 3.65114
  Sterimol/B4: 5.66652  Sterimol/L: 12.0815 
 
 Surface and Volume Properties
  Accessible surface: 414.338  Positive charged surface: 281.322  Negative charged surface: 133.016  Volume: 220.875
  Hydrophobic surface: 299.04  Hydrophilic surface: 115.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.