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CHEMBLOCK-ZINC03161409

 MMsINC code: MMs00537321
Type: Neutral
Formula: C8H7N3O5
SMILES:   O=C(N)c1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1
InChI:   InChI=1/C8H7N3O5/c1-4-6(10(13)14)2-5(8(9)12)3-7(4)11(15)16/h2-3H,1H3,(H2,9,12)

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Potential Energy
Epot(MMFF94)=92.7803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.16 g/mol  logS: -3.37793  SlogP: 0.91032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0123241  Sterimol/B1: 2.09521  Sterimol/B2: 2.50949  Sterimol/B3: 4.85817
  Sterimol/B4: 5.68152  Sterimol/L: 10.8639 
 
 Surface and Volume Properties
  Accessible surface: 375.582  Positive charged surface: 148.925  Negative charged surface: 226.657  Volume: 173.375
  Hydrophobic surface: 127.553  Hydrophilic surface: 248.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.