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NCID-ZINC05882938

 MMsINC code: MMs02509219
Type: Neutral
Formula: C8H14N4O4
SMILES:   O1CC(O)C(O)C(O)C1n1nc(nc1C)N
InChI:   InChI=1/C8H14N4O4/c1-3-10-8(9)11-12(3)7-6(15)5(14)4(13)2-16-7/h4-7,13-15H,2H2,1H3,(H2,9,11)/t4-,5-,6+,7+/m1/s1

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Potential Energy
Epot(MMFF94)=45.2936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.224 g/mol  logS: 0.24311  SlogP: -2.12428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191946  Sterimol/B1: 2.01997  Sterimol/B2: 3.20265  Sterimol/B3: 4.46374
  Sterimol/B4: 6.62797  Sterimol/L: 11.7529 
 
 Surface and Volume Properties
  Accessible surface: 423.837  Positive charged surface: 317.547  Negative charged surface: 106.29  Volume: 198.125
  Hydrophobic surface: 175.541  Hydrophilic surface: 248.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs02509220
NCID-ZINC05882938