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CHEMDIV-ZINC04928659

 MMsINC code: MMs00969056
Type: Ionized
Formula: C24H16N3O3-
SMILES:   O=C1N(C(c2c1[nH]nc2-c1ccccc1)c1ccccc1)c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C24H17N3O3/c28-23-21-19(20(25-26-21)15-7-3-1-4-8-15)22(16-9-5-2-6-10-16)27(23)18-13-11-17(12-14-18)24(29)30/h1-14,22H,(H,25,26)(H,29,30)/p-1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.41 g/mol  logS: -6.35317  SlogP: 3.2855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144284  Sterimol/B1: 2.95361  Sterimol/B2: 5.23544  Sterimol/B3: 6.02703
  Sterimol/B4: 6.17656  Sterimol/L: 17.2795 
 
 Surface and Volume Properties
  Accessible surface: 622.213  Positive charged surface: 310.841  Negative charged surface: 311.372  Volume: 370.75
  Hydrophobic surface: 429.814  Hydrophilic surface: 192.399
 
 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:


MMs00969055
CHEMDIV-ZINC04928659