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ENAMINE-ZINC05163325

 MMsINC code: MMs01593866
Type: Ionized
Formula: C18H13Cl2N4O2-
SMILES:   Clc1ccccc1-n1nc(C)c(\C=N\Nc2cc(ccc2)C(=O)[O-])c1Cl
InChI:   InChI=1/C18H14Cl2N4O2/c1-11-14(10-21-22-13-6-4-5-12(9-13)18(25)26)17(20)24(23-11)16-8-3-2-7-15(16)19/h2-10,22H,1H3,(H,25,26)/p-1/b21-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.234 g/mol  logS: -5.4839  SlogP: 3.29702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143854  Sterimol/B1: 1.969  Sterimol/B2: 2.47344  Sterimol/B3: 4.06042
  Sterimol/B4: 8.76199  Sterimol/L: 18.9572 
 
 Surface and Volume Properties
  Accessible surface: 622.81  Positive charged surface: 271.627  Negative charged surface: 351.183  Volume: 336.875
  Hydrophobic surface: 488.417  Hydrophilic surface: 134.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs01593865
ENAMINE-ZINC05163325