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CHEMDIV-ZINC06748970

 MMsINC code: MMs01011386
Type: Neutral
Formula: C21H17N3O2
SMILES:   OC(=O)c1c2c(nc(c1)-c1cc(ccc1)C)n[nH]c2-c1ccc(cc1)C
InChI:   InChI=1/C21H17N3O2/c1-12-6-8-14(9-7-12)19-18-16(21(25)26)11-17(22-20(18)24-23-19)15-5-3-4-13(2)10-15/h3-11H,1-2H3,(H,25,26)(H,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.386 g/mol  logS: -7.35412  SlogP: 4.60694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201316  Sterimol/B1: 2.94123  Sterimol/B2: 3.13301  Sterimol/B3: 4.11523
  Sterimol/B4: 5.5773  Sterimol/L: 18.545 
 
 Surface and Volume Properties
  Accessible surface: 587.104  Positive charged surface: 335.424  Negative charged surface: 241.285  Volume: 329.875
  Hydrophobic surface: 428.261  Hydrophilic surface: 158.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs01011387
CHEMDIV-ZINC06748970