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IFLAB-ZINC05255736

 MMsINC code: MMs02085535
Type: Neutral
Formula: C15H20Cl2N6
SMILES:   Clc1cc(Cl)ccc1Nc1nc(nc(n1)NC(C)C)NC(C)C
InChI:   InChI=1/C15H20Cl2N6/c1-8(2)18-13-21-14(19-9(3)4)23-15(22-13)20-12-6-5-10(16)7-11(12)17/h5-9H,1-4H3,(H3,18,19,20,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-32.5596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.273 g/mol  logS: -6.24608  SlogP: 4.5626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748194  Sterimol/B1: 2.48901  Sterimol/B2: 4.51132  Sterimol/B3: 5.74058
  Sterimol/B4: 6.77633  Sterimol/L: 15.9237 
 
 Surface and Volume Properties
  Accessible surface: 606.899  Positive charged surface: 346.766  Negative charged surface: 260.133  Volume: 325.375
  Hydrophobic surface: 434.042  Hydrophilic surface: 172.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.