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PUBCHEM-ZINC04226164

 MMsINC code: MMs03103874
Type: Neutral
Formula: C19H16N4O2
SMILES:   OC(=O)C(Nc1ncnc2c1cccc2)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C19H16N4O2/c24-19(25)17(9-12-10-20-15-7-3-1-5-13(12)15)23-18-14-6-2-4-8-16(14)21-11-22-18/h1-8,10-11,17,20H,9H2,(H,24,25)(H,21,22,23)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.363 g/mol  logS: -4.35725  SlogP: 3.21887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225618  Sterimol/B1: 2.38665  Sterimol/B2: 3.2974  Sterimol/B3: 5.3112
  Sterimol/B4: 9.52624  Sterimol/L: 12.4113 
 
 Surface and Volume Properties
  Accessible surface: 546.009  Positive charged surface: 324.932  Negative charged surface: 213.233  Volume: 313.125
  Hydrophobic surface: 351.619  Hydrophilic surface: 194.39
 
 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


MMs03103875
PUBCHEM-ZINC04226164