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PUBCHEM-ZINC05818116

 MMsINC code: MMs03397323
Type: Neutral
Formula: C17H17N3O3
SMILES:   O(C)C1\C(=N\Cc2cn(nc2C)C)\C(=O)c2c(cccc2)C1=O
InChI:   InChI=1/C17H17N3O3/c1-10-11(9-20(2)19-10)8-18-14-15(21)12-6-4-5-7-13(12)16(22)17(14)23-3/h4-7,9,17H,8H2,1-3H3/b18-14+/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=92.0253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.341 g/mol  logS: -3.12364  SlogP: 2.38932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160962  Sterimol/B1: 2.3581  Sterimol/B2: 3.96523  Sterimol/B3: 6.31328
  Sterimol/B4: 6.65976  Sterimol/L: 15.35 
 
 Surface and Volume Properties
  Accessible surface: 562.413  Positive charged surface: 384.898  Negative charged surface: 177.515  Volume: 298.125
  Hydrophobic surface: 456.984  Hydrophilic surface: 105.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.