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PUBCHEM-ZINC05767791

 MMsINC code: MMs03380401
Type: Neutral
Formula: C13H12N2O2
SMILES:   OC(=O)C1N=C(c2[nH]c3c(c2C1)cccc3)C
InChI:   InChI=1/C13H12N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,11,15H,6H2,1H3,(H,16,17)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.251 g/mol  logS: -2.41445  SlogP: 1.98617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340576  Sterimol/B1: 2.0501  Sterimol/B2: 2.63153  Sterimol/B3: 3.21016
  Sterimol/B4: 7.435  Sterimol/L: 12.8036 
 
 Surface and Volume Properties
  Accessible surface: 436.409  Positive charged surface: 258.549  Negative charged surface: 172.292  Volume: 215.5
  Hydrophobic surface: 302.183  Hydrophilic surface: 134.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03380402
PUBCHEM-ZINC05767791