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CHEMSTAR-ZINC04091987

MMsINC code: MMs01102200

Type: Neutral
Formula: C12H10ClN3O3
SMILES:   Clc1cc(Nc2ncc([N+](=O)[O-])cc2)ccc1OC
InChI:   InChI=1/C12H10ClN3O3/c1-19-11-4-2-8(6-10(11)13)15-12-5-3-9(7-14-12)16(17)18/h2-7H,1H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=78.4725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.683 g/mol  logS: -3.63322  SlogP: 3.3954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289991  Sterimol/B1: 2.52628  Sterimol/B2: 3.90515  Sterimol/B3: 4.21566
  Sterimol/B4: 4.60487  Sterimol/L: 15.9309 
 
 Surface and Volume Properties
  Accessible surface: 481.31  Positive charged surface: 251.879  Negative charged surface: 229.431  Volume: 236.625
  Hydrophobic surface: 364.24  Hydrophilic surface: 117.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.