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IFLAB-ZINC00137878

MMsINC code: MMs01974921

Type: Neutral
Formula: C9H10N2O4
SMILES:   O1C(C=CC1N1C=CC(=O)NC1=O)CO
InChI:   InChI=1/C9H10N2O4/c12-5-6-1-2-8(15-6)11-4-3-7(13)10-9(11)14/h1-4,6,8,12H,5H2,(H,10,13,14)/t6-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=4.26121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.189 g/mol  logS: -0.78255  SlogP: -0.6747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0900386  Sterimol/B1: 2.44341  Sterimol/B2: 2.98903  Sterimol/B3: 3.21985
  Sterimol/B4: 5.27159  Sterimol/L: 12.5617 
 
 Surface and Volume Properties
  Accessible surface: 382.323  Positive charged surface: 234.826  Negative charged surface: 147.496  Volume: 178.625
  Hydrophobic surface: 177.995  Hydrophilic surface: 204.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.