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AURORAFEINCHEMIE-ZINC06732279

 MMsINC code: MMs00480361
Type: Ionized
Formula: C15H14N3O2-
SMILES:   O=C([O-])c1ccc(nc1)N1CCCC1c1cccnc1
InChI:   InChI=1/C15H15N3O2/c19-15(20)12-5-6-14(17-10-12)18-8-2-4-13(18)11-3-1-7-16-9-11/h1,3,5-7,9-10,13H,2,4,8H2,(H,19,20)/p-1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.5635 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: 0.164592  Sterimol/B1: 2.48163  Sterimol/B2: 3.18645  Sterimol/B3: 4.04342
  Sterimol/B4: 8.2184  Sterimol/L: 12.5776 
 
 Surface and Volume Properties
  Accessible surface: 482.993  Positive charged surface: 316.629  Negative charged surface: 166.364  Volume: 256.25
  Hydrophobic surface: 361.721  Hydrophilic surface: 121.272
 
 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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MMs00480360
AURORAFEINCHEMIE-ZINC06732279