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NCID-ZINC04934099

 MMsINC code: MMs02416941
Type: Neutral
Formula: C9H12N2O6
SMILES:   O1CC(O)C(O)C(O)C1C1=CNC(=O)NC1=O
InChI:   InChI=1/C9H12N2O6/c12-4-2-17-7(6(14)5(4)13)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=55.7031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.203 g/mol  logS: -0.1065  SlogP: -2.8088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168604  Sterimol/B1: 2.51747  Sterimol/B2: 3.60484  Sterimol/B3: 4.13929
  Sterimol/B4: 4.88708  Sterimol/L: 12.3017 
 
 Surface and Volume Properties
  Accessible surface: 396.007  Positive charged surface: 286.812  Negative charged surface: 109.195  Volume: 195.125
  Hydrophobic surface: 145.008  Hydrophilic surface: 250.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.