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PUBCHEM-ZINC06092429

 MMsINC code: MMs03538536
Type: Neutral
Formula: C7H7N3O3
SMILES:   ON(O)c1cc(ccc1)C(N=O)=N
InChI:   InChI=1/C7H7N3O3/c8-7(9-11)5-2-1-3-6(4-5)10(12)13/h1-4,8,12-13H/b8-7-

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Potential Energy
Epot(MMFF94)=50.8303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.151 g/mol  logS: -1.70159  SlogP: 1.36317  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.12914e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09881  Sterimol/B3: 2.56435
  Sterimol/B4: 6.43455  Sterimol/L: 11.4933 
 
 Surface and Volume Properties
  Accessible surface: 348.481  Positive charged surface: 158.936  Negative charged surface: 189.545  Volume: 152.375
  Hydrophobic surface: 200.47  Hydrophilic surface: 148.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.