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NCID-ZINC05883189

 MMsINC code: MMs02509413
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)=95.9973 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: 0.0738109  Sterimol/B1: 3.16353  Sterimol/B2: 3.54325  Sterimol/B3: 3.67378
  Sterimol/B4: 3.98317  Sterimol/L: 13.6966 
 
 Surface and Volume Properties
  Accessible surface: 440.129  Positive charged surface: 338.963  Negative charged surface: 101.167  Volume: 204.5
  Hydrophobic surface: 158.575  Hydrophilic surface: 281.554
 
 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


MMs02509414
NCID-ZINC05883189