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NCID-ZINC01666711

 MMsINC code: MMs02302859
Type: Neutral
Formula: C8H14N4O6
SMILES:   O=C1N(C2N(CO)C(=O)N(C2N1CO)CO)CO
InChI:   InChI=1/C8H14N4O6/c13-1-9-5-6(11(3-15)7(9)17)12(4-16)8(18)10(5)2-14/h5-6,13-16H,1-4H2/t5-,6+

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Potential Energy
Epot(MMFF94)=-47.9421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.222 g/mol  logS: 2.73486  SlogP: -3.087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141383  Sterimol/B1: 3.144  Sterimol/B2: 3.36911  Sterimol/B3: 3.55309
  Sterimol/B4: 5.82348  Sterimol/L: 10.9152 
 
 Surface and Volume Properties
  Accessible surface: 436.901  Positive charged surface: 322.49  Negative charged surface: 114.411  Volume: 214.75
  Hydrophobic surface: 139.529  Hydrophilic surface: 297.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.