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ACROSORGANICS-ZINC00403536

 MMsINC code: MMs00007636
Type: Neutral
Formula: C6H6N2O4
SMILES:   O=C1NC(=O)NC(=C1)C(OC)=O
InChI:   InChI=1/C6H6N2O4/c1-12-5(10)3-2-4(9)8-6(11)7-3/h2H,1H3,(H2,7,8,9,11)

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Potential Energy
Epot(MMFF94)=-13.5196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.124 g/mol  logS: -1.12002  SlogP: -1.1173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132441  Sterimol/B1: 2.37415  Sterimol/B2: 2.37585  Sterimol/B3: 3.99042
  Sterimol/B4: 3.99683  Sterimol/L: 10.7703 
 
 Surface and Volume Properties
  Accessible surface: 333.65  Positive charged surface: 210.215  Negative charged surface: 123.435  Volume: 137.5
  Hydrophobic surface: 134.522  Hydrophilic surface: 199.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.