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NCID-ZINC04972343

 MMsINC code: MMs02421056
Type: Neutral
Formula: C19H16N2O3
SMILES:   Oc1c(cc2c(cccc2)c1N=Nc1cc(C)c(cc1)C)C(O)=O
InChI:   InChI=1/C19H16N2O3/c1-11-7-8-14(9-12(11)2)20-21-17-15-6-4-3-5-13(15)10-16(18(17)22)19(23)24/h3-10,22H,1-2H3,(H,23,24)/b21-20+

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Potential Energy
Epot(MMFF94)=105.469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.348 g/mol  logS: -5.71085  SlogP: 5.27584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00567867  Sterimol/B1: 2.14225  Sterimol/B2: 2.51367  Sterimol/B3: 4.67317
  Sterimol/B4: 6.9758  Sterimol/L: 15.7082 
 
 Surface and Volume Properties
  Accessible surface: 565.454  Positive charged surface: 313.151  Negative charged surface: 241.401  Volume: 305.5
  Hydrophobic surface: 448.983  Hydrophilic surface: 116.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02421057
NCID-ZINC04972343