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ASINEX-ZINC04595609

 MMsINC code: MMs00354574
Type: Neutral
Formula: C18H18Cl2N6
SMILES:   Clc1cc(ccc1Cl)/C(=N/Nc1nc(nc(-n2nc(cc2C)C)c1)C)/C
InChI:   InChI=1/C18H18Cl2N6/c1-10-7-11(2)26(25-10)18-9-17(21-13(4)22-18)24-23-12(3)14-5-6-15(19)16(20)8-14/h5-9H,1-4H3,(H,21,22,24)/b23-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.29 g/mol  logS: -5.08001  SlogP: 4.73046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129179  Sterimol/B1: 2.38259  Sterimol/B2: 2.5165  Sterimol/B3: 3.84175
  Sterimol/B4: 8.36951  Sterimol/L: 19.5333 
 
 Surface and Volume Properties
  Accessible surface: 665.299  Positive charged surface: 341.25  Negative charged surface: 324.049  Volume: 353
  Hydrophobic surface: 583.29  Hydrophilic surface: 82.009
 
 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.