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AURORAFEINCHEMIE-ZINC06732281

 MMsINC code: MMs00480365
Type: Ionized
Formula: C15H14N3O2-
SMILES:   O=C([O-])c1ccc(nc1)N1CCCC1c1ncccc1
InChI:   InChI=1/C15H15N3O2/c19-15(20)11-6-7-14(17-10-11)18-9-3-5-13(18)12-4-1-2-8-16-12/h1-2,4,6-8,10,13H,3,5,9H2,(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)=52.928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.296 g/mol  logS: -1.81032  SlogP: 1.2771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184284  Sterimol/B1: 2.60893  Sterimol/B2: 3.07532  Sterimol/B3: 4.58805
  Sterimol/B4: 8.18237  Sterimol/L: 12.5346 
 
 Surface and Volume Properties
  Accessible surface: 486.51  Positive charged surface: 315.444  Negative charged surface: 171.066  Volume: 257.875
  Hydrophobic surface: 380.387  Hydrophilic surface: 106.123
 
 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:


MMs00480364
AURORAFEINCHEMIE-ZINC06732281