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PUBCHEM-ZINC02548141

 MMsINC code: MMs02899068
Type: Neutral
Formula: C15H21N3O5
SMILES:   OC(C(O)C(O)CO)C(O)CN(C)c1ncnc2c1cccc2
InChI:   InChI=1/C15H21N3O5/c1-18(6-11(20)13(22)14(23)12(21)7-19)15-9-4-2-3-5-10(9)16-8-17-15/h2-5,8,11-14,19-23H,6-7H2,1H3/t11-,12-,13-,14+/m1/s1

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Potential Energy
Epot(MMFF94)=149.159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.349 g/mol  logS: -1.36039  SlogP: -1.4981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707367  Sterimol/B1: 2.3257  Sterimol/B2: 3.38507  Sterimol/B3: 5.01926
  Sterimol/B4: 6.16568  Sterimol/L: 17.8127 
 
 Surface and Volume Properties
  Accessible surface: 553.932  Positive charged surface: 397.697  Negative charged surface: 152.437  Volume: 297.125
  Hydrophobic surface: 317.65  Hydrophilic surface: 236.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.