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CHEMDIV-ZINC06749013

 MMsINC code: MMs01011473
Type: Ionized
Formula: C22H16N3O4-
SMILES:   O(C(=O)c1ccc(cc1)-c1nc2[nH]nc(c2c(c1)C(=O)[O-])-c1ccc(cc1)C)
C
InChI:   InChI=1/C22H17N3O4/c1-12-3-5-14(6-4-12)19-18-16(21(26)27)11-17(23-20(18)25-24-19)13-7-9-15(10-8-13)22(28)29-2/h3-11H,1-2H3,(H,26,27)(H,23,24,25)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.387 g/mol  logS: -7.52238  SlogP: 2.75042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227076  Sterimol/B1: 3.00172  Sterimol/B2: 3.47636  Sterimol/B3: 3.71234
  Sterimol/B4: 5.99484  Sterimol/L: 21.1487 
 
 Surface and Volume Properties
  Accessible surface: 647.056  Positive charged surface: 373.211  Negative charged surface: 264.195  Volume: 357.875
  Hydrophobic surface: 465.444  Hydrophilic surface: 181.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 2  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:


MMs01011472
CHEMDIV-ZINC06749013