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PUBCHEM-ZINC05927417

 MMsINC code: MMs03447460
Type: Neutral
Formula: C20H18N4O3
SMILES:   OC(=O)c1ccc(cc1)\C=N\NC(=O)c1[nH]nc(c1)-c1cc(C)c(cc1)C
InChI:   InChI=1/C20H18N4O3/c1-12-3-6-16(9-13(12)2)17-10-18(23-22-17)19(25)24-21-11-14-4-7-15(8-5-14)20(26)27/h3-11H,1-2H3,(H,22,23)(H,24,25)(H,26,27)/b21-11+

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Potential Energy
Epot(MMFF94)=98.8777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.389 g/mol  logS: -5.43953  SlogP: 3.15564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00190682  Sterimol/B1: 2.17092  Sterimol/B2: 2.50906  Sterimol/B3: 3.13473
  Sterimol/B4: 5.27341  Sterimol/L: 22.6231 
 
 Surface and Volume Properties
  Accessible surface: 664.232  Positive charged surface: 372.805  Negative charged surface: 291.427  Volume: 340.75
  Hydrophobic surface: 420.358  Hydrophilic surface: 243.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs03447461
PUBCHEM-ZINC05927417