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NCID-ZINC01702212

 MMsINC code: MMs02331585
Type: Neutral
Formula: C19H19N5O4
SMILES:   O(Cc1ccccc1)C(=O)C(NC(OCc1ccccc1)=O)Cc1[nH]nnn1
InChI:   InChI=1/C19H19N5O4/c25-18(27-12-14-7-3-1-4-8-14)16(11-17-21-23-24-22-17)20-19(26)28-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,20,26)(H,21,22,23,24)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=76.958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.392 g/mol  logS: -3.39567  SlogP: 2.31337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424262  Sterimol/B1: 3.31511  Sterimol/B2: 3.94888  Sterimol/B3: 4.20574
  Sterimol/B4: 6.6516  Sterimol/L: 20.545 
 
 Surface and Volume Properties
  Accessible surface: 672.361  Positive charged surface: 379.451  Negative charged surface: 269.758  Volume: 346
  Hydrophobic surface: 512.637  Hydrophilic surface: 159.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs02331586
NCID-ZINC01702212