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PUBCHEM-ZINC06791932

 MMsINC code: MMs03860370
Type: Neutral
Formula: C18H16N2O3
SMILES:   OC=1N(c2c(cccc2)C(=O)C=1\C=N\c1ccccc1O)CC
InChI:   InChI=1/C18H16N2O3/c1-2-20-15-9-5-3-7-12(15)17(22)13(18(20)23)11-19-14-8-4-6-10-16(14)21/h3-11,21,23H,2H2,1H3/b19-11+

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Potential Energy
Epot(MMFF94)=93.7649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.337 g/mol  logS: -3.92793  SlogP: 3.5869  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0425148  Sterimol/B1: 2.29823  Sterimol/B2: 2.60984  Sterimol/B3: 3.89501
  Sterimol/B4: 8.0449  Sterimol/L: 16.0778 
 
 Surface and Volume Properties
  Accessible surface: 539.593  Positive charged surface: 337.251  Negative charged surface: 202.342  Volume: 291.375
  Hydrophobic surface: 396.192  Hydrophilic surface: 143.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.