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ASINEX-ZINC00818100

 MMsINC code: MMs00179646
Type: Neutral
Formula: C19H17N3O2
SMILES:   OC(=O)c1ccc(cc1)C1n2nc(cc2-c2c(N1)c(ccc2)C)C
InChI:   InChI=1/C19H17N3O2/c1-11-4-3-5-15-16-10-12(2)21-22(16)18(20-17(11)15)13-6-8-14(9-7-13)19(23)24/h3-10,18,20H,1-2H3,(H,23,24)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.364 g/mol  logS: -4.1473  SlogP: 3.93304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0856728  Sterimol/B1: 2.16796  Sterimol/B2: 3.65314  Sterimol/B3: 3.89363
  Sterimol/B4: 10.3055  Sterimol/L: 15.6954 
 
 Surface and Volume Properties
  Accessible surface: 564.937  Positive charged surface: 328.969  Negative charged surface: 235.968  Volume: 307
  Hydrophobic surface: 447.348  Hydrophilic surface: 117.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00179647
ASINEX-ZINC00818100