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ASINEX-ZINC00809531

 MMsINC code: MMs00174576
Type: Neutral
Formula: C20H12ClN3O4
SMILES:   Clc1ccc(cc1NC(=O)c1cc2OCOc2cc1)-c1oc2cccnc2n1
InChI:   InChI=1/C20H12ClN3O4/c21-13-5-3-12(20-24-18-16(28-20)2-1-7-22-18)8-14(13)23-19(25)11-4-6-15-17(9-11)27-10-26-15/h1-9H,10H2,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.786 g/mol  logS: -7.81141  SlogP: 4.5242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119023  Sterimol/B1: 2.80037  Sterimol/B2: 3.06948  Sterimol/B3: 3.44429
  Sterimol/B4: 8.66473  Sterimol/L: 18.765 
 
 Surface and Volume Properties
  Accessible surface: 622.489  Positive charged surface: 348.828  Negative charged surface: 273.661  Volume: 334
  Hydrophobic surface: 472.636  Hydrophilic surface: 149.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.