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NCID-ZINC05648262

 MMsINC code: MMs02482835
Type: Neutral
Formula: C13H14N6O5
SMILES:   O1C(CO)C(O)C(O)C1n1cc(c2-c3n(ncn3)C=Nc12)C(=O)N
InChI:   InChI=1/C13H14N6O5/c14-10(23)5-1-18(13-9(22)8(21)6(2-20)24-13)11-7(5)12-15-3-17-19(12)4-16-11/h1,3-4,6,8-9,13,20-22H,2H2,(H2,14,23)/t6-,8+,9+,13-/m0/s1

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Potential Energy
Epot(MMFF94)=125.207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.292 g/mol  logS: -1.58497  SlogP: -1.926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799006  Sterimol/B1: 3.5144  Sterimol/B2: 4.22867  Sterimol/B3: 4.88802
  Sterimol/B4: 6.12012  Sterimol/L: 15.3258 
 
 Surface and Volume Properties
  Accessible surface: 523.553  Positive charged surface: 382.542  Negative charged surface: 141.011  Volume: 275.125
  Hydrophobic surface: 176.97  Hydrophilic surface: 346.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.