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AURORAFEINCHEMIE-ZINC06732283

 MMsINC code: MMs00480369
Type: Ionized
Formula: C15H14N3O2-
SMILES:   O=C([O-])c1ccc(nc1)N1CCCC1c1ccncc1
InChI:   InChI=1/C15H15N3O2/c19-15(20)12-3-4-14(17-10-12)18-9-1-2-13(18)11-5-7-16-8-6-11/h3-8,10,13H,1-2,9H2,(H,19,20)/p-1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.6177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.296 g/mol  logS: -1.6574  SlogP: 1.2771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172899  Sterimol/B1: 3.79468  Sterimol/B2: 3.99164  Sterimol/B3: 4.39951
  Sterimol/B4: 6.01311  Sterimol/L: 12.5212 
 
 Surface and Volume Properties
  Accessible surface: 485.13  Positive charged surface: 330.786  Negative charged surface: 154.344  Volume: 257.375
  Hydrophobic surface: 361.011  Hydrophilic surface: 124.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00480368
AURORAFEINCHEMIE-ZINC06732283