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NCID-ZINC02044421

 MMsINC code: MMs02379514
Type: Neutral
Formula: C13H11NO
SMILES:   OC1c2c(-c3c1cccc3)c(N)ccc2
InChI:   InChI=1/C13H11NO/c14-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13(10)15/h1-7,13,15H,14H2/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=73.942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.237 g/mol  logS: -3.42556  SlogP: 2.4264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211011  Sterimol/B1: 2.57843  Sterimol/B2: 2.73712  Sterimol/B3: 2.9168
  Sterimol/B4: 6.05018  Sterimol/L: 11.9312 
 
 Surface and Volume Properties
  Accessible surface: 388.769  Positive charged surface: 217.828  Negative charged surface: 159.789  Volume: 196.25
  Hydrophobic surface: 300.386  Hydrophilic surface: 88.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.