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PUBCHEM-ZINC06933402

 MMsINC code: MMs03906672
Type: Neutral
Formula: C19H15N3O3
SMILES:   O(C)c1ccc(-n2nc(-c3ccc(cc3)C#N)c(C(O)=O)c2C)cc1
InChI:   InChI=1/C19H15N3O3/c1-12-17(19(23)24)18(14-5-3-13(11-20)4-6-14)21-22(12)15-7-9-16(25-2)10-8-15/h3-10H,1-2H3,(H,23,24)

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Potential Energy
Epot(MMFF94)=97.8104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.347 g/mol  logS: -4.61807  SlogP: 3.4262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288398  Sterimol/B1: 2.33969  Sterimol/B2: 2.9764  Sterimol/B3: 3.60362
  Sterimol/B4: 7.92239  Sterimol/L: 18.7116 
 
 Surface and Volume Properties
  Accessible surface: 588.522  Positive charged surface: 325.868  Negative charged surface: 262.654  Volume: 315
  Hydrophobic surface: 397.851  Hydrophilic surface: 190.671
 
 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


MMs03906673
PUBCHEM-ZINC06933402