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ASINEX-ZINC04977232

 MMsINC code: MMs00420770
Type: Neutral
Formula: C14H13N3O3
SMILES:   OC(=O)c1ccccc1C(=O)Nc1nc(cc(n1)C)C
InChI:   InChI=1/C14H13N3O3/c1-8-7-9(2)16-14(15-8)17-12(18)10-5-3-4-6-11(10)13(19)20/h3-7H,1-2H3,(H,19,20)(H,15,16,17,18)

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Potential Energy
Epot(MMFF94)=41.9054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.276 g/mol  logS: -3.45565  SlogP: 2.04394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674257  Sterimol/B1: 2.37413  Sterimol/B2: 2.5574  Sterimol/B3: 4.61747
  Sterimol/B4: 6.91978  Sterimol/L: 14.5549 
 
 Surface and Volume Properties
  Accessible surface: 501.891  Positive charged surface: 312.267  Negative charged surface: 189.625  Volume: 249.25
  Hydrophobic surface: 358.993  Hydrophilic surface: 142.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules


MMs00420771
ASINEX-ZINC04977232