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IBS-ZINC05060980

 MMsINC code: MMs01920311
Type: Neutral
Formula: C16H9Cl2N3O
SMILES:   Clc1cc(Nc2ncnc3c2oc2c3cccc2)ccc1Cl
InChI:   InChI=1/C16H9Cl2N3O/c17-11-6-5-9(7-12(11)18)21-16-15-14(19-8-20-16)10-3-1-2-4-13(10)22-15/h1-8H,(H,19,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.174 g/mol  logS: -6.94871  SlogP: 5.4264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152514  Sterimol/B1: 2.64999  Sterimol/B2: 3.32002  Sterimol/B3: 4.46949
  Sterimol/B4: 4.60063  Sterimol/L: 17.1939 
 
 Surface and Volume Properties
  Accessible surface: 536.143  Positive charged surface: 258.518  Negative charged surface: 272.376  Volume: 277.5
  Hydrophobic surface: 445.705  Hydrophilic surface: 90.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.