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CHEMDIV-ZINC06733075

 MMsINC code: MMs01004596
Type: Ionized
Formula: C21H15N4O3-
SMILES:   O=C([O-])c1c2c([nH]nc2-c2ccccc2)nc(c1)-c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C21H16N4O3/c1-12(26)22-15-9-7-13(8-10-15)17-11-16(21(27)28)18-19(24-25-20(18)23-17)14-5-3-2-4-6-14/h2-11H,1H3,(H,22,26)(H,27,28)(H,23,24,25)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.376 g/mol  logS: -6.87618  SlogP: 2.6138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255791  Sterimol/B1: 3.09102  Sterimol/B2: 3.40606  Sterimol/B3: 4.21652
  Sterimol/B4: 5.20618  Sterimol/L: 20.6196 
 
 Surface and Volume Properties
  Accessible surface: 620.279  Positive charged surface: 327.078  Negative charged surface: 284.439  Volume: 340
  Hydrophobic surface: 426.464  Hydrophilic surface: 193.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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MMs01004595
CHEMDIV-ZINC06733075