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PUBCHEM-ZINC06079579

 MMsINC code: MMs03532151
Type: Neutral
Formula: C15H21N3O3
SMILES:   OCC(NCc1n(ccc1)-c1nc(ccc1)C)(CO)CO
InChI:   InChI=1/C15H21N3O3/c1-12-4-2-6-14(17-12)18-7-3-5-13(18)8-16-15(9-19,10-20)11-21/h2-7,16,19-21H,8-11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.351 g/mol  logS: -0.19828  SlogP: 0.25242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12094  Sterimol/B1: 2.15827  Sterimol/B2: 3.92678  Sterimol/B3: 4.56888
  Sterimol/B4: 9.46264  Sterimol/L: 14.4963 
 
 Surface and Volume Properties
  Accessible surface: 525.313  Positive charged surface: 358.211  Negative charged surface: 167.102  Volume: 283.875
  Hydrophobic surface: 353.358  Hydrophilic surface: 171.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03532152
PUBCHEM-ZINC06079579