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BACHEM-ZINC04899457

 MMsINC code: MMs00484908
Type: Neutral
Formula: C16H19N3O3
SMILES:   OC(=O)C(NC(=O)C1NCCC1)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C16H19N3O3/c20-15(13-6-3-7-17-13)19-14(16(21)22)8-10-9-18-12-5-2-1-4-11(10)12/h1-2,4-5,9,13-14,17-18H,3,6-8H2,(H,19,20)(H,21,22)/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.346 g/mol  logS: -2.19754  SlogP: 1.03177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149401  Sterimol/B1: 2.23685  Sterimol/B2: 3.3363  Sterimol/B3: 5.03708
  Sterimol/B4: 9.3498  Sterimol/L: 12.7412 
 
 Surface and Volume Properties
  Accessible surface: 532.034  Positive charged surface: 350.436  Negative charged surface: 178.801  Volume: 288.25
  Hydrophobic surface: 347.97  Hydrophilic surface: 184.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.