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CHEMBLOCK-ZINC06659035

 MMsINC code: MMs00581651
Type: Neutral
Formula: C10H7N3O4
SMILES:   Oc1ccccc1C(=O)c1[nH]ncc1[N+](=O)[O-]
InChI:   InChI=1/C10H7N3O4/c14-8-4-2-1-3-6(8)10(15)9-7(13(16)17)5-11-12-9/h1-5,14H,(H,11,12)

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Potential Energy
Epot(MMFF94)=68.4839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.183 g/mol  logS: -2.47493  SlogP: 1.2545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141817  Sterimol/B1: 2.58309  Sterimol/B2: 2.71108  Sterimol/B3: 4.46127
  Sterimol/B4: 4.6639  Sterimol/L: 12.815 
 
 Surface and Volume Properties
  Accessible surface: 402.068  Positive charged surface: 200.024  Negative charged surface: 202.044  Volume: 190.25
  Hydrophobic surface: 214.42  Hydrophilic surface: 187.648
 
 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: no related molecules available.