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NCID-ZINC04821694

 MMsINC code: MMs02409455
Type: Tautomer
Formula: C17H20Cl2N6
SMILES:   ClCCN(C(C)c1cc(Nc2ncnc3[nH]cnc23)ccc1)CCCl
InChI:   InChI=1/C17H20Cl2N6/c1-12(25(7-5-18)8-6-19)13-3-2-4-14(9-13)24-17-15-16(21-10-20-15)22-11-23-17/h2-4,9-12H,5-8H2,1H3,(H2,20,21,22,23,24)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.7046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.295 g/mol  logS: -5.13274  SlogP: 4.0326  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0897683  Sterimol/B1: 2.39409  Sterimol/B2: 2.58223  Sterimol/B3: 6.05065
  Sterimol/B4: 7.09574  Sterimol/L: 17.5752 
 
 Surface and Volume Properties
  Accessible surface: 619.343  Positive charged surface: 381.261  Negative charged surface: 238.081  Volume: 342.5
  Hydrophobic surface: 332.979  Hydrophilic surface: 286.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs02409453
NCID-ZINC04821694