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MAYBRIDGE-ZINC00131290

 MMsINC code: MMs02137360
Type: Neutral
Formula: C18H12N6O2
SMILES:   OC(C(O)c1[nH]c2c(n1)cc(cc2)C#N)c1[nH]c2c(n1)cc(cc2)C#N
InChI:   InChI=1/C18H12N6O2/c19-7-9-1-3-11-13(5-9)23-17(21-11)15(25)16(26)18-22-12-4-2-10(8-20)6-14(12)24-18/h1-6,15-16,25-26H,(H,21,23)(H,22,24)/t15-,16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.8235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.334 g/mol  logS: -3.92616  SlogP: 2.14057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429282  Sterimol/B1: 2.94461  Sterimol/B2: 3.36836  Sterimol/B3: 4.20912
  Sterimol/B4: 4.34191  Sterimol/L: 20.5497 
 
 Surface and Volume Properties
  Accessible surface: 595.024  Positive charged surface: 325.692  Negative charged surface: 269.332  Volume: 305.75
  Hydrophobic surface: 290.789  Hydrophilic surface: 304.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.