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IFLAB-ZINC00952043

 MMsINC code: MMs01981924
Type: Neutral
Formula: C18H16ClN3O3
SMILES:   Clc1cc(ccc1)C(C[N+](=O)[O-])c1c(nn(c1O)-c1ccccc1)C
InChI:   InChI=1/C18H16ClN3O3/c1-12-17(18(23)22(20-12)15-8-3-2-4-9-15)16(11-21(24)25)13-6-5-7-14(19)10-13/h2-10,16,23H,11H2,1H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=109.237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.797 g/mol  logS: -4.97398  SlogP: 3.94832  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.175729  Sterimol/B1: 2.34102  Sterimol/B2: 2.83787  Sterimol/B3: 6.51017
  Sterimol/B4: 9.54344  Sterimol/L: 14.0642 
 
 Surface and Volume Properties
  Accessible surface: 572.239  Positive charged surface: 261.826  Negative charged surface: 310.412  Volume: 318.875
  Hydrophobic surface: 466.881  Hydrophilic surface: 105.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.