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IFLAB-ZINC00952042

 MMsINC code: MMs01981923
Type: Neutral
Formula: C18H15Cl2N3O3
SMILES:   Clc1cc(Cl)ccc1C(C[N+](=O)[O-])c1c(nn(c1O)-c1ccccc1)C
InChI:   InChI=1/C18H15Cl2N3O3/c1-11-17(18(24)23(21-11)13-5-3-2-4-6-13)15(10-22(25)26)14-8-7-12(19)9-16(14)20/h2-9,15,24H,10H2,1H3/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.51 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.242 g/mol  logS: -5.70827  SlogP: 4.60172  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.236007  Sterimol/B1: 2.42176  Sterimol/B2: 2.48897  Sterimol/B3: 6.92094
  Sterimol/B4: 9.18584  Sterimol/L: 14.4363 
 
 Surface and Volume Properties
  Accessible surface: 585.999  Positive charged surface: 235.925  Negative charged surface: 350.074  Volume: 332.375
  Hydrophobic surface: 486.323  Hydrophilic surface: 99.676
 
 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.