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ACROSORGANICS-ZINC03900127

 MMsINC code: MMs00016378
Type: Ionized
Formula: C15H14N3O2-
SMILES:   O=C([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)/p-1/b17-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.296 g/mol  logS: -3.43494  SlogP: 2.5315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259672  Sterimol/B1: 2.36388  Sterimol/B2: 2.54044  Sterimol/B3: 3.33855
  Sterimol/B4: 4.69292  Sterimol/L: 17.6939 
 
 Surface and Volume Properties
  Accessible surface: 523.491  Positive charged surface: 313.049  Negative charged surface: 210.442  Volume: 261
  Hydrophobic surface: 434.097  Hydrophilic surface: 89.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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