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ASINEX-ZINC00266969

 MMsINC code: MMs00103337
Type: Neutral
Formula: C9H6N2O3
SMILES:   O=C1NN=C(c2c1cccc2)C(O)=O
InChI:   InChI=1/C9H6N2O3/c12-8-6-4-2-1-3-5(6)7(9(13)14)10-11-8/h1-4H,(H,11,12)(H,13,14)

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Potential Energy
Epot(MMFF94)=69.2308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.158 g/mol  logS: -2.18729  SlogP: 0.2187  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.16629e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09887  Sterimol/B3: 2.51769
  Sterimol/B4: 6.72596  Sterimol/L: 10.9832 
 
 Surface and Volume Properties
  Accessible surface: 344.699  Positive charged surface: 181.168  Negative charged surface: 163.531  Volume: 161.25
  Hydrophobic surface: 151.078  Hydrophilic surface: 193.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00103338
ASINEX-ZINC00266969