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AURORAFEINCHEMIE-ZINC03847243

 MMsINC code: MMs00456948
Type: Neutral
Formula: C13H16N2O2
SMILES:   OC(=O)C1NC(C2Nc3c(C2C1)cccc3)C
InChI:   InChI=1/C13H16N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,9,11-12,14-15H,6H2,1H3,(H,16,17)/t7-,9-,11-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.83 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.283 g/mol  logS: -1.68037  SlogP: 1.3993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138045  Sterimol/B1: 2.26647  Sterimol/B2: 2.69564  Sterimol/B3: 4.28996
  Sterimol/B4: 5.29556  Sterimol/L: 12.2938 
 
 Surface and Volume Properties
  Accessible surface: 414.178  Positive charged surface: 275.347  Negative charged surface: 138.83  Volume: 221.5
  Hydrophobic surface: 278.147  Hydrophilic surface: 136.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.