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NCID-ZINC01616166

 MMsINC code: MMs02265719
Type: Neutral
Formula: C16H13N3O3
SMILES:   OC(=O)C=1C=Nc2n(cc(-c3ccccc3)c2C(=O)N)C=1C
InChI:   InChI=1/C16H13N3O3/c1-9-11(16(21)22)7-18-15-13(14(17)20)12(8-19(9)15)10-5-3-2-4-6-10/h2-8H,1H3,(H2,17,20)(H,21,22)

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Potential Energy
Epot(MMFF94)=65.1428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.298 g/mol  logS: -3.60171  SlogP: 2.2855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488113  Sterimol/B1: 2.3608  Sterimol/B2: 2.48673  Sterimol/B3: 4.20173
  Sterimol/B4: 7.37138  Sterimol/L: 15.4333 
 
 Surface and Volume Properties
  Accessible surface: 518.066  Positive charged surface: 282.361  Negative charged surface: 235.705  Volume: 268.5
  Hydrophobic surface: 285.324  Hydrophilic surface: 232.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02265720
NCID-ZINC01616166