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CHEMDIV-ZINC06803512

 MMsINC code: MMs01030666
Type: Neutral
Formula: C18H18Cl2N4O2
SMILES:   Clc1cc(NC(=O)CCc2nc3cccnc3n2CCOC)cc(Cl)c1
InChI:   InChI=1/C18H18Cl2N4O2/c1-26-8-7-24-16(23-15-3-2-6-21-18(15)24)4-5-17(25)22-14-10-12(19)9-13(20)11-14/h2-3,6,9-11H,4-5,7-8H2,1H3,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.274 g/mol  logS: -5.03393  SlogP: 4.22217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385902  Sterimol/B1: 2.36629  Sterimol/B2: 3.29748  Sterimol/B3: 3.38203
  Sterimol/B4: 9.96051  Sterimol/L: 18.405 
 
 Surface and Volume Properties
  Accessible surface: 666.533  Positive charged surface: 395.371  Negative charged surface: 271.162  Volume: 347.5
  Hydrophobic surface: 582.856  Hydrophilic surface: 83.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.