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IBS-ZINC03985179

 MMsINC code: MMs01873368
Type: Ionized
Formula: C19H14N3O4-
SMILES:   O=C1N(C(Cc2c3c([nH]c2)cccc3)C(=O)[O-])C(=O)Nc2c1cccc2
InChI:   InChI=1/C19H15N3O4/c23-17-13-6-2-4-8-15(13)21-19(26)22(17)16(18(24)25)9-11-10-20-14-7-3-1-5-12(11)14/h1-8,10,16,20H,9H2,(H,21,26)(H,24,25)/p-1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.8198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.338 g/mol  logS: -4.20747  SlogP: 1.51677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.286839  Sterimol/B1: 2.54145  Sterimol/B2: 3.46203  Sterimol/B3: 5.84542
  Sterimol/B4: 8.01671  Sterimol/L: 12.5075 
 
 Surface and Volume Properties
  Accessible surface: 543.579  Positive charged surface: 285.927  Negative charged surface: 255.333  Volume: 312.375
  Hydrophobic surface: 360.822  Hydrophilic surface: 182.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs01873367
IBS-ZINC03985179