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CHEMDIV-ZINC00204482

 MMsINC code: MMs00839144
Type: Neutral
Formula: C20H15N3O2
SMILES:   OC(=O)c1cc(nc2c1cc(cc2)C)-c1ccc(-n2ccnc2)cc1
InChI:   InChI=1/C20H15N3O2/c1-13-2-7-18-16(10-13)17(20(24)25)11-19(22-18)14-3-5-15(6-4-14)23-9-8-21-12-23/h2-12H,1H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.359 g/mol  logS: -5.13401  SlogP: 4.09412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00199154  Sterimol/B1: 2.11092  Sterimol/B2: 2.51233  Sterimol/B3: 3.75431
  Sterimol/B4: 6.94902  Sterimol/L: 18.4987 
 
 Surface and Volume Properties
  Accessible surface: 577.09  Positive charged surface: 323.975  Negative charged surface: 241.931  Volume: 312.375
  Hydrophobic surface: 428.788  Hydrophilic surface: 148.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00839145
CHEMDIV-ZINC00204482