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PUBCHEM-ZINC06896653

 MMsINC code: MMs03894223
Type: Ionized
Formula: C18H14N3O4-
SMILES:   O=C1NC(=NC(=O)C1Cc1ccccc1)Nc1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C18H15N3O4/c22-15-14(10-11-4-2-1-3-5-11)16(23)21-18(20-15)19-13-8-6-12(7-9-13)17(24)25/h1-9,14H,10H2,(H,24,25)(H2,19,20,21,22,23)/p-1

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Potential Energy
Epot(MMFF94)=22.8324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.327 g/mol  logS: -4.26212  SlogP: 0.33327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498792  Sterimol/B1: 2.47359  Sterimol/B2: 2.59326  Sterimol/B3: 4.34664
  Sterimol/B4: 8.40317  Sterimol/L: 16.9729 
 
 Surface and Volume Properties
  Accessible surface: 567.631  Positive charged surface: 281.153  Negative charged surface: 286.479  Volume: 303.625
  Hydrophobic surface: 347.963  Hydrophilic surface: 219.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs03894222
PUBCHEM-ZINC06896653