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NCID-ZINC05573657

 MMsINC code: MMs02476795
Type: Neutral
Formula: C11H12N6O4
SMILES:   O1C(CO)C(O)C(O)C1n1ncc2-c3n(ncn3)C=Nc12
InChI:   InChI=1/C11H12N6O4/c18-2-6-7(19)8(20)11(21-6)17-10-5(1-14-17)9-12-3-15-16(9)4-13-10/h1,3-4,6-8,11,18-20H,2H2/t6-,7+,8-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=125.931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.255 g/mol  logS: -1.32567  SlogP: -1.6299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846156  Sterimol/B1: 2.31456  Sterimol/B2: 2.44291  Sterimol/B3: 4.60694
  Sterimol/B4: 6.07496  Sterimol/L: 15.2901 
 
 Surface and Volume Properties
  Accessible surface: 490.863  Positive charged surface: 355.359  Negative charged surface: 135.504  Volume: 239.5
  Hydrophobic surface: 213.283  Hydrophilic surface: 277.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02476796
NCID-ZINC05573657