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PUBCHEM-ZINC03748260

 MMsINC code: MMs03068769
Type: Neutral
Formula: C16H12N2O2
SMILES:   OC(=O)c1[nH]nc(c1)-c1c2c3c(CCc3ccc2)cc1
InChI:   InChI=1/C16H12N2O2/c19-16(20)14-8-13(17-18-14)11-7-6-10-5-4-9-2-1-3-12(11)15(9)10/h1-3,6-8H,4-5H2,(H,17,18)(H,19,20)

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Potential Energy
Epot(MMFF94)=64.3297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.284 g/mol  logS: -5.0621  SlogP: 3.02664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00812817  Sterimol/B1: 2.37864  Sterimol/B2: 2.38188  Sterimol/B3: 2.55466
  Sterimol/B4: 7.48467  Sterimol/L: 15.0239 
 
 Surface and Volume Properties
  Accessible surface: 472.135  Positive charged surface: 268.774  Negative charged surface: 192.29  Volume: 245.875
  Hydrophobic surface: 313.52  Hydrophilic surface: 158.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03068770
PUBCHEM-ZINC03748260