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NCID-ZINC04983322

 MMsINC code: MMs02423693
Type: Neutral
Formula: C9H10N4O5
SMILES:   O1CC(O)C(O)C1c1n[nH]c2c1NC(=O)NC2=O
InChI:   InChI=1/C9H10N4O5/c14-2-1-18-7(6(2)15)4-3-5(13-12-4)8(16)11-9(17)10-3/h2,6-7,14-15H,1H2,(H,12,13)(H2,10,11,16,17)/t2-,6-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=31.8341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.202 g/mol  logS: -0.53974  SlogP: -1.4264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848991  Sterimol/B1: 2.06236  Sterimol/B2: 3.89739  Sterimol/B3: 4.54303
  Sterimol/B4: 4.92184  Sterimol/L: 12.8143 
 
 Surface and Volume Properties
  Accessible surface: 415.911  Positive charged surface: 275.263  Negative charged surface: 140.649  Volume: 198.625
  Hydrophobic surface: 104.893  Hydrophilic surface: 311.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.