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CHEMBRIDGE-ZINC00042994

 MMsINC code: MMs00584532
Type: Neutral
Formula: C17H12N2O3
SMILES:   OC(=O)c1ccccc1C(=O)Nc1c2c(nccc2)ccc1
InChI:   InChI=1/C17H12N2O3/c20-16(11-5-1-2-6-12(11)17(21)22)19-15-9-3-8-14-13(15)7-4-10-18-14/h1-10H,(H,19,20)(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.294 g/mol  logS: -3.91281  SlogP: 3.1853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154405  Sterimol/B1: 2.34341  Sterimol/B2: 3.65811  Sterimol/B3: 5.92466
  Sterimol/B4: 6.3505  Sterimol/L: 14.2391 
 
 Surface and Volume Properties
  Accessible surface: 511.653  Positive charged surface: 295.424  Negative charged surface: 210.486  Volume: 266
  Hydrophobic surface: 384.566  Hydrophilic surface: 127.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00584533
CHEMBRIDGE-ZINC00042994