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ENAMINE-ZINC07167326

 MMsINC code: MMs01724061
Type: Neutral
Formula: C18H14ClN4O3-
SMILES:   Clc1cc(ccc1N\N=C/1\C(=NN(C\1=O)c1ccc(cc1)C(=O)[O-])C)C
InChI:   InChI=1/C18H15ClN4O3/c1-10-3-8-15(14(19)9-10)20-21-16-11(2)22-23(17(16)24)13-6-4-12(5-7-13)18(25)26/h3-9,20H,1-2H3,(H,25,26)/p-1/b21-16-

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Potential Energy
Epot(MMFF94)=108.724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.788 g/mol  logS: -5.56055  SlogP: 2.20252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00348317  Sterimol/B1: 2.38113  Sterimol/B2: 2.52078  Sterimol/B3: 4.1834
  Sterimol/B4: 6.82223  Sterimol/L: 19.7728 
 
 Surface and Volume Properties
  Accessible surface: 611.349  Positive charged surface: 293.411  Negative charged surface: 317.938  Volume: 326.875
  Hydrophobic surface: 461.405  Hydrophilic surface: 149.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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


MMs01724062
ENAMINE-ZINC07167326