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PUBCHEM-ZINC00538301

 MMsINC code: MMs02700708
Type: Ionized
Formula: C21H21Cl2N6O3+
SMILES:   Clc1ccccc1C(=O)c1cc(Cl)ccc1-n1nc(nc1CNC(=O)C[NH3+])C(=O)N(C)
C
InChI:   InChI=1/C21H20Cl2N6O3/c1-28(2)21(32)20-26-17(11-25-18(30)10-24)29(27-20)16-8-7-12(22)9-14(16)19(31)13-5-3-4-6-15(13)23/h3-9H,10-11,24H2,1-2H3,(H,25,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.61 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.344 g/mol  logS: -4.75952  SlogP: 1.6314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187557  Sterimol/B1: 2.51353  Sterimol/B2: 3.10371  Sterimol/B3: 6.76627
  Sterimol/B4: 11.9056  Sterimol/L: 14.9598 
 
 Surface and Volume Properties
  Accessible surface: 696.715  Positive charged surface: 424.498  Negative charged surface: 272.217  Volume: 418.625
  Hydrophobic surface: 498.912  Hydrophilic surface: 197.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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: 0
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Parent related molecule:


MMs02700707
PUBCHEM-ZINC00538301