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AURORAFEINCHEMIE-ZINC06664774

 MMsINC code: MMs00477568
Type: Neutral
Formula: C15H14N3O2+
SMILES:   OC=1[N+](=C2N(C=CC=C2)C(=O)C=1CC)c1ncccc1
InChI:   InChI=1/C15H13N3O2/c1-2-11-14(19)17-10-6-4-8-13(17)18(15(11)20)12-7-3-5-9-16-12/h3-10H,2H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.296 g/mol  logS: -2.7299  SlogP: 2.2294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108762  Sterimol/B1: 2.30532  Sterimol/B2: 2.77347  Sterimol/B3: 4.42387
  Sterimol/B4: 8.29715  Sterimol/L: 12.7053 
 
 Surface and Volume Properties
  Accessible surface: 472.717  Positive charged surface: 303.166  Negative charged surface: 169.551  Volume: 252.125
  Hydrophobic surface: 371.619  Hydrophilic surface: 101.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules: no related molecules available.