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IBS-ZINC05027082

 MMsINC code: MMs01915741
Type: Neutral
Formula: C19H20N4O5
SMILES:   O=C1NC(=O)NC(=O)C1=C(NC(Cc1c2c([nH]c1)cccc2)C(OC)=O)CC
InChI:   InChI=1/C19H20N4O5/c1-3-12(15-16(24)22-19(27)23-17(15)25)21-14(18(26)28-2)8-10-9-20-13-7-5-4-6-11(10)13/h4-7,9,14,20-21H,3,8H2,1-2H3,(H2,22,23,24,25,27)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.392 g/mol  logS: -3.61226  SlogP: 0.87167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254205  Sterimol/B1: 2.51342  Sterimol/B2: 4.74926  Sterimol/B3: 6.72226
  Sterimol/B4: 7.97319  Sterimol/L: 14.9603 
 
 Surface and Volume Properties
  Accessible surface: 605.015  Positive charged surface: 387.526  Negative charged surface: 215.151  Volume: 344.75
  Hydrophobic surface: 349.015  Hydrophilic surface: 256
 
 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: no related molecules available.