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MAYBRIDGE-ZINC00085614

 MMsINC code: MMs02129564
Type: Neutral
Formula: C15H11N3O2
SMILES:   O1c2c(cc(cc2C)C)C(=O)c2cc(C#N)c(nc12)N
InChI:   InChI=1/C15H11N3O2/c1-7-3-8(2)13-10(4-7)12(19)11-5-9(6-16)14(17)18-15(11)20-13/h3-5H,1-2H3,(H2,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.272 g/mol  logS: -4.07722  SlogP: 2.48902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126954  Sterimol/B1: 2.54438  Sterimol/B2: 2.83788  Sterimol/B3: 3.23352
  Sterimol/B4: 6.13854  Sterimol/L: 15.0912 
 
 Surface and Volume Properties
  Accessible surface: 477.968  Positive charged surface: 278.828  Negative charged surface: 199.14  Volume: 245.5
  Hydrophobic surface: 273.478  Hydrophilic surface: 204.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.