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IFLAB-ZINC00137879

 MMsINC code: MMs01974922
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-/m1/s1

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Potential Energy
Epot(MMFF94)=7.05081 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: 0.079725  Sterimol/B1: 2.54132  Sterimol/B2: 3.0955  Sterimol/B3: 3.33977
  Sterimol/B4: 5.96542  Sterimol/L: 11.9674 
 
 Surface and Volume Properties
  Accessible surface: 380.488  Positive charged surface: 229.763  Negative charged surface: 150.725  Volume: 179.25
  Hydrophobic surface: 166.373  Hydrophilic surface: 214.115
 
 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.