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AURORAFEINCHEMIE-ZINC04088302

 MMsINC code: MMs00468298
Type: Neutral
Formula: C21H17N3O3
SMILES:   OC(=O)C(NC(=O)c1nc(c2[nH]c3c(c2c1)cccc3)-c1ccccc1)C
InChI:   InChI=1/C21H17N3O3/c1-12(21(26)27)22-20(25)17-11-15-14-9-5-6-10-16(14)23-19(15)18(24-17)13-7-3-2-4-8-13/h2-12,23H,1H3,(H,22,25)(H,26,27)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.7192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.385 g/mol  logS: -5.2806  SlogP: 3.586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362488  Sterimol/B1: 2.10777  Sterimol/B2: 4.08086  Sterimol/B3: 4.08783
  Sterimol/B4: 9.40099  Sterimol/L: 16.9869 
 
 Surface and Volume Properties
  Accessible surface: 614.259  Positive charged surface: 328.01  Negative charged surface: 269.665  Volume: 336.75
  Hydrophobic surface: 439.919  Hydrophilic surface: 174.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00468299
AURORAFEINCHEMIE-ZINC04088302