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NCID-ZINC06040235

 MMsINC code: MMs02518478
Type: Neutral
Formula: C15H23N3O5
SMILES:   O1C(CO)C(O)C(O)C1N1C=CC(=NC1=O)N1CCCCC1C
InChI:   InChI=1/C15H23N3O5/c1-9-4-2-3-6-17(9)11-5-7-18(15(22)16-11)14-13(21)12(20)10(8-19)23-14/h5,7,9-10,12-14,19-21H,2-4,6,8H2,1H3/t9-,10-,12+,13+,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.365 g/mol  logS: -0.94179  SlogP: -0.3524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664058  Sterimol/B1: 2.30519  Sterimol/B2: 3.04931  Sterimol/B3: 4.03387
  Sterimol/B4: 6.52986  Sterimol/L: 15.3504 
 
 Surface and Volume Properties
  Accessible surface: 542.859  Positive charged surface: 411.97  Negative charged surface: 130.889  Volume: 296.5
  Hydrophobic surface: 355.592  Hydrophilic surface: 187.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.