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NCID-ZINC05883192

 MMsINC code: MMs02509419
Type: Neutral
Formula: C8H13N5O4
SMILES:   O1C(CO)C(O)C(O)C1n1nc(nc1)C(N)=N
InChI:   InChI=1/C8H13N5O4/c9-6(10)7-11-2-13(12-7)8-5(16)4(15)3(1-14)17-8/h2-5,8,14-16H,1H2,(H3,9,10)/t3-,4+,5-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=94.1943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.223 g/mol  logS: 0.27332  SlogP: -2.73083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186894  Sterimol/B1: 2.92614  Sterimol/B2: 3.68426  Sterimol/B3: 4.31858
  Sterimol/B4: 4.80388  Sterimol/L: 12.0241 
 
 Surface and Volume Properties
  Accessible surface: 431.409  Positive charged surface: 325.431  Negative charged surface: 105.978  Volume: 205.5
  Hydrophobic surface: 138.482  Hydrophilic surface: 292.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02509420
NCID-ZINC05883192