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CHEMDIV-ZINC06749001

 MMsINC code: MMs01011449
Type: Ionized
Formula: C21H13N3O4-2
SMILES:   O=C([O-])c1c2c([nH]nc2-c2ccc(cc2)C)nc(c1)-c1ccc(cc1)C(=O)[O-
]
InChI:   InChI=1/C21H15N3O4/c1-11-2-4-13(5-3-11)18-17-15(21(27)28)10-16(22-19(17)24-23-18)12-6-8-14(9-7-12)20(25)26/h2-10H,1H3,(H,25,26)(H,27,28)(H,22,23,24)/p-2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.2145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.352 g/mol  logS: -7.3705  SlogP: 1.32732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285405  Sterimol/B1: 2.92956  Sterimol/B2: 3.47323  Sterimol/B3: 4.04866
  Sterimol/B4: 5.68141  Sterimol/L: 19.6713 
 
 Surface and Volume Properties
  Accessible surface: 607.885  Positive charged surface: 288.574  Negative charged surface: 310.215  Volume: 333.625
  Hydrophobic surface: 376.755  Hydrophilic surface: 231.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 4  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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Parent related molecule:


MMs01011447
CHEMDIV-ZINC06749001