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NCID-ZINC04964054

 MMsINC code: MMs02420721
Type: Neutral
Formula: C7H12N4O4
SMILES:   O1C(CO)C(O)C(O)C1n1nc(nc1)N
InChI:   InChI=1/C7H12N4O4/c8-7-9-2-11(10-7)6-5(14)4(13)3(1-12)15-6/h2-6,12-14H,1H2,(H2,8,10)/t3-,4+,5+,6-/m0/s1

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Potential Energy
Epot(MMFF94)=56.5917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.197 g/mol  logS: 0.2354  SlogP: -2.4327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0954779  Sterimol/B1: 2.28683  Sterimol/B2: 2.64469  Sterimol/B3: 3.82545
  Sterimol/B4: 5.37248  Sterimol/L: 12.453 
 
 Surface and Volume Properties
  Accessible surface: 406.153  Positive charged surface: 320.088  Negative charged surface: 86.0648  Volume: 182.625
  Hydrophobic surface: 158.09  Hydrophilic surface: 248.063
 
 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: no related molecules available.