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NCID-ZINC04983312

 MMsINC code: MMs02423687
Type: Neutral
Formula: C17H19N5O4
SMILES:   O1C(CO)C(O)C(OCc2ccccc2)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C17H19N5O4/c18-15-12-16(20-8-19-15)22(9-21-12)17-14(13(24)11(6-23)26-17)25-7-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-24H,6-7H2,(H2,18,19,20)/t11-,13+,14-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.7816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.37 g/mol  logS: -3.07576  SlogP: 0.6064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0832531  Sterimol/B1: 2.76983  Sterimol/B2: 3.81135  Sterimol/B3: 5.19461
  Sterimol/B4: 8.49986  Sterimol/L: 14.5564 
 
 Surface and Volume Properties
  Accessible surface: 596.419  Positive charged surface: 418.417  Negative charged surface: 178.002  Volume: 323
  Hydrophobic surface: 343.582  Hydrophilic surface: 252.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.