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CHEMSTAR-ZINC00044174

 MMsINC code: MMs01072376
Type: Neutral
Formula: C18H13N3O3
SMILES:   OC(=O)c1nccnc1C(=O)N(c1ccccc1)c1ccccc1
InChI:   InChI=1/C18H13N3O3/c22-17(15-16(18(23)24)20-12-11-19-15)21(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12H,(H,23,24)

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Potential Energy
Epot(MMFF94)=168.352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.32 g/mol  logS: -2.8317  SlogP: 3.1533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175927  Sterimol/B1: 2.41377  Sterimol/B2: 3.11926  Sterimol/B3: 4.89901
  Sterimol/B4: 8.39246  Sterimol/L: 14.1456 
 
 Surface and Volume Properties
  Accessible surface: 514.153  Positive charged surface: 308.505  Negative charged surface: 205.648  Volume: 291.75
  Hydrophobic surface: 388.738  Hydrophilic surface: 125.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01072377
CHEMSTAR-ZINC00044174