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ACROSORGANICS-ZINC03900127

 MMsINC code: MMs00016377
Type: Tautomer
Formula: C15H15N3O2
SMILES:   OC(=O)c1ccc(N=Nc2ccc(N(C)C)cc2)cc1
InChI:   InChI=1/C15H15N3O2/c1-18(2)14-9-7-13(8-10-14)17-16-12-5-3-11(4-6-12)15(19)20/h3-10H,1-2H3,(H,19,20)/b17-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.304 g/mol  logS: -3.17449  SlogP: 3.8662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844769  Sterimol/B1: 2.31957  Sterimol/B2: 2.36983  Sterimol/B3: 4.19897
  Sterimol/B4: 7.27034  Sterimol/L: 13.6376 
 
 Surface and Volume Properties
  Accessible surface: 491.16  Positive charged surface: 311.602  Negative charged surface: 179.558  Volume: 255
  Hydrophobic surface: 395.142  Hydrophilic surface: 96.018
 
 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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Parent related molecule:


MMs00016376
ACROSORGANICS-ZINC03900127