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NCID-ZINC05537382

 MMsINC code: MMs02470741
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)=96.9448 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: 0.119043  Sterimol/B1: 2.7969  Sterimol/B2: 4.02742  Sterimol/B3: 4.19897
  Sterimol/B4: 5.00741  Sterimol/L: 13.4484 
 
 Surface and Volume Properties
  Accessible surface: 466.526  Positive charged surface: 362.684  Negative charged surface: 103.842  Volume: 217.625
  Hydrophobic surface: 232.823  Hydrophilic surface: 233.703
 
 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


MMs02470742
NCID-ZINC05537382