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NCID-ZINC05393019

 MMsINC code: MMs02458552
Type: Neutral
Formula: C17H19N5O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(Nc3ccc(cc3)C)c2nc1
InChI:   InChI=1/C17H19N5O4/c1-9-2-4-10(5-3-9)21-15-12-16(19-7-18-15)22(8-20-12)17-14(25)13(24)11(6-23)26-17/h2-5,7-8,11,13-14,17,23-25H,6H2,1H3,(H,18,19,21)/t11-,13+,14-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.37 g/mol  logS: -3.33604  SlogP: 0.58532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264452  Sterimol/B1: 3.44614  Sterimol/B2: 3.51433  Sterimol/B3: 4.11558
  Sterimol/B4: 4.66558  Sterimol/L: 19.0396 
 
 Surface and Volume Properties
  Accessible surface: 611.387  Positive charged surface: 438.847  Negative charged surface: 172.54  Volume: 319.25
  Hydrophobic surface: 376.998  Hydrophilic surface: 234.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02458553
NCID-ZINC05393019