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AURORAFEINCHEMIE-ZINC06733604

 MMsINC code: MMs00480453
Type: Neutral
Formula: C17H15N3O2
SMILES:   OC(=O)c1c2nc(cnc2ccc1)-c1ccc(N(C)C)cc1
InChI:   InChI=1/C17H15N3O2/c1-20(2)12-8-6-11(7-9-12)15-10-18-14-5-3-4-13(17(21)22)16(14)19-15/h3-10H,1-2H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.326 g/mol  logS: -2.97607  SlogP: 3.061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00541666  Sterimol/B1: 2.18896  Sterimol/B2: 2.55817  Sterimol/B3: 3.68963
  Sterimol/B4: 6.313  Sterimol/L: 16.3305 
 
 Surface and Volume Properties
  Accessible surface: 519.124  Positive charged surface: 353.368  Negative charged surface: 160.446  Volume: 280.5
  Hydrophobic surface: 393.684  Hydrophilic surface: 125.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00480454
AURORAFEINCHEMIE-ZINC06733604