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AURORAFEINCHEMIE-ZINC06667248

 MMsINC code: MMs00479749
Type: Tautomer
Formula: C11H12N2O2
SMILES:   O1CCC\C(=C\Nc2ncccc2)\C1=O
InChI:   InChI=1/C11H12N2O2/c14-11-9(4-3-7-15-11)8-13-10-5-1-2-6-12-10/h1-2,5-6,8H,3-4,7H2,(H,12,13)/b9-8-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.229 g/mol  logS: -1.15732  SlogP: 1.7144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255824  Sterimol/B1: 2.48553  Sterimol/B2: 2.74095  Sterimol/B3: 3.24495
  Sterimol/B4: 5.08813  Sterimol/L: 13.9614 
 
 Surface and Volume Properties
  Accessible surface: 407.496  Positive charged surface: 271.743  Negative charged surface: 135.752  Volume: 194
  Hydrophobic surface: 322.024  Hydrophilic surface: 85.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  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:


MMs00479748
AURORAFEINCHEMIE-ZINC06667248