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IBS-ZINC05478049

 MMsINC code: MMs01951467
Type: Ionized
Formula: C20H17N4O5-
SMILES:   O(C)c1c(C(=O)[O-])c(ccc1OC)\C=N\C(=O)c1cnn(c1N)-c1ccccc1
InChI:   InChI=1/C20H18N4O5/c1-28-15-9-8-12(16(20(26)27)17(15)29-2)10-22-19(25)14-11-23-24(18(14)21)13-6-4-3-5-7-13/h3-11H,21H2,1-2H3,(H,26,27)/p-1/b22-10+

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Potential Energy
Epot(MMFF94)=115.326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.379 g/mol  logS: -4.15763  SlogP: 1.0945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138444  Sterimol/B1: 2.72292  Sterimol/B2: 3.97289  Sterimol/B3: 4.25623
  Sterimol/B4: 5.7719  Sterimol/L: 20.8647 
 
 Surface and Volume Properties
  Accessible surface: 637.959  Positive charged surface: 397.686  Negative charged surface: 240.272  Volume: 356.625
  Hydrophobic surface: 467.01  Hydrophilic surface: 170.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 2  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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MMs01951466
IBS-ZINC05478049