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IBS-ZINC05478049

 MMsINC code: MMs01951466
Type: Neutral
Formula: C20H18N4O5
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)/b22-10+

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Potential Energy
Epot(MMFF94)=143.901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.387 g/mol  logS: -3.89718  SlogP: 2.4292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016425  Sterimol/B1: 2.79704  Sterimol/B2: 3.16938  Sterimol/B3: 3.98935
  Sterimol/B4: 5.93177  Sterimol/L: 20.9519 
 
 Surface and Volume Properties
  Accessible surface: 633.699  Positive charged surface: 406.963  Negative charged surface: 226.737  Volume: 357.375
  Hydrophobic surface: 464.054  Hydrophilic surface: 169.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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


MMs01951467
IBS-ZINC05478049