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NCID-ZINC01565823

 MMsINC code: MMs02227295
Type: Neutral
Formula: C9H10N2O6
SMILES:   O=C1NC(=O)NC=C1C(OC(CO)C=O)C=O
InChI:   InChI=1/C9H10N2O6/c12-2-5(3-13)17-7(4-14)6-1-10-9(16)11-8(6)15/h1-2,4-5,7,13H,3H2,(H2,10,11,15,16)/t5-,7+/m0/s1

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Potential Energy
Epot(MMFF94)=23.442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.187 g/mol  logS: -0.42784  SlogP: -2.1464  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.235657  Sterimol/B1: 2.3323  Sterimol/B2: 4.08531  Sterimol/B3: 4.10997
  Sterimol/B4: 5.05903  Sterimol/L: 11.3979 
 
 Surface and Volume Properties
  Accessible surface: 417.288  Positive charged surface: 264.176  Negative charged surface: 153.112  Volume: 195.875
  Hydrophobic surface: 127.02  Hydrophilic surface: 290.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.