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PUBCHEM-ZINC04830591

 MMsINC code: MMs03176752
Type: Neutral
Formula: C15H21N3O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2cc(C)c(cc2nc1NC)C
InChI:   InChI=1/C15H21N3O4/c1-7-4-9-10(5-8(7)2)18(15(16-3)17-9)14-13(21)12(20)11(6-19)22-14/h4-5,11-14,19-21H,6H2,1-3H3,(H,16,17)/t11-,12+,13+,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.35 g/mol  logS: -2.60922  SlogP: 0.40184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741449  Sterimol/B1: 2.91888  Sterimol/B2: 3.90125  Sterimol/B3: 4.77723
  Sterimol/B4: 7.34568  Sterimol/L: 12.6931 
 
 Surface and Volume Properties
  Accessible surface: 516.979  Positive charged surface: 384.728  Negative charged surface: 132.251  Volume: 285.75
  Hydrophobic surface: 350.492  Hydrophilic surface: 166.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03176753
PUBCHEM-ZINC04830591