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NCID-ZINC05395856

 MMsINC code: MMs02459203
Type: Neutral
Formula: C10H14N6O4
SMILES:   O1C(CO)C(O)C(O)C1n1ncc2c1N=CN(N)C2=N
InChI:   InChI=1/C10H14N6O4/c11-8-4-1-14-16(9(4)13-3-15(8)12)10-7(19)6(18)5(2-17)20-10/h1,3,5-7,10-11,17-19H,2,12H2/b11-8+/t5-,6+,7-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=127.728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.26 g/mol  logS: -0.47432  SlogP: -2.23543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109155  Sterimol/B1: 2.13876  Sterimol/B2: 2.20843  Sterimol/B3: 5.51832
  Sterimol/B4: 6.24647  Sterimol/L: 14.2388 
 
 Surface and Volume Properties
  Accessible surface: 482.885  Positive charged surface: 344.057  Negative charged surface: 138.828  Volume: 237.5
  Hydrophobic surface: 169.819  Hydrophilic surface: 313.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02459204
NCID-ZINC05395856