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NCID-ZINC05537375

 MMsINC code: MMs02470740
Type: Neutral
Formula: C9H14N4O5
SMILES:   O1C(CO)C(O)C(O)C1n1nc(nc1)C(=O)NC
InChI:   InChI=1/C9H14N4O5/c1-10-8(17)7-11-3-13(12-7)9-6(16)5(15)4(2-14)18-9/h3-6,9,14-16H,2H2,1H3,(H,10,17)/t4-,5+,6+,9-/m0/s1

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Potential Energy
Epot(MMFF94)=100.23 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.234 g/mol  logS: 0.58007  SlogP: -2.6553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549901  Sterimol/B1: 2.81398  Sterimol/B2: 3.85611  Sterimol/B3: 3.89157
  Sterimol/B4: 3.8929  Sterimol/L: 14.9055 
 
 Surface and Volume Properties
  Accessible surface: 471.043  Positive charged surface: 374.972  Negative charged surface: 96.0706  Volume: 218
  Hydrophobic surface: 246.927  Hydrophilic surface: 224.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.