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PUBCHEM-ZINC05883587

 MMsINC code: MMs03427527
Type: Neutral
Formula: C19H25Cl2N7
SMILES:   Clc1cc2nc([nH]c2cc1Cl)Nc1nc(cc(n1)NCC(N(CC)CC)C)C
InChI:   InChI=1/C19H25Cl2N7/c1-5-28(6-2)12(4)10-22-17-7-11(3)23-18(26-17)27-19-24-15-8-13(20)14(21)9-16(15)25-19/h7-9,12H,5-6,10H2,1-4H3,(H3,22,23,24,25,26,27)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.364 g/mol  logS: -6.30045  SlogP: 4.85392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373428  Sterimol/B1: 2.5503  Sterimol/B2: 4.71698  Sterimol/B3: 5.41661
  Sterimol/B4: 5.72777  Sterimol/L: 20.0412 
 
 Surface and Volume Properties
  Accessible surface: 696.947  Positive charged surface: 403.898  Negative charged surface: 293.049  Volume: 388.625
  Hydrophobic surface: 518.114  Hydrophilic surface: 178.833
 
 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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Ions/Tautomers related molecules


MMs03427528
PUBCHEM-ZINC05883587