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PUBCHEM-ZINC05997212

 MMsINC code: MMs03481213
Type: Neutral
Formula: C15H19N3O4
SMILES:   O(C(=O)C(NC(=O)C(N)CO)Cc1c2c([nH]c1)cccc2)C
InChI:   InChI=1/C15H19N3O4/c1-22-15(21)13(18-14(20)11(16)8-19)6-9-7-17-12-5-3-2-4-10(9)12/h2-5,7,11,13,17,19H,6,8,16H2,1H3,(H,18,20)/t11-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.334 g/mol  logS: -1.77937  SlogP: -0.31223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175268  Sterimol/B1: 2.46461  Sterimol/B2: 3.59337  Sterimol/B3: 4.12081
  Sterimol/B4: 11.0459  Sterimol/L: 12.9232 
 
 Surface and Volume Properties
  Accessible surface: 550.511  Positive charged surface: 377.512  Negative charged surface: 169.033  Volume: 286.625
  Hydrophobic surface: 347.061  Hydrophilic surface: 203.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03481214
PUBCHEM-ZINC05997212