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AURORAFEINCHEMIE-ZINC02656361

 MMsINC code: MMs00455389
Type: Neutral
Formula: C19H20N4O5
SMILES:   o1nc(NC(=O)COC(=O)C(NC(=O)C)Cc2c3c([nH]c2)cccc3)cc1C
InChI:   InChI=1/C19H20N4O5/c1-11-7-17(23-28-11)22-18(25)10-27-19(26)16(21-12(2)24)8-13-9-20-15-6-4-3-5-14(13)15/h3-7,9,16,20H,8,10H2,1-2H3,(H,21,24)(H,22,23,25)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=94.1928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.392 g/mol  logS: -3.56534  SlogP: 1.69339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181324  Sterimol/B1: 2.94867  Sterimol/B2: 3.1587  Sterimol/B3: 3.47789
  Sterimol/B4: 7.37269  Sterimol/L: 20.1656 
 
 Surface and Volume Properties
  Accessible surface: 644.654  Positive charged surface: 380.7  Negative charged surface: 260.718  Volume: 346.875
  Hydrophobic surface: 444.76  Hydrophilic surface: 199.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.