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PUBCHEM-ZINC00538301

 MMsINC code: MMs02700707
Type: Neutral
Formula: C21H20Cl2N6O3
SMILES:   Clc1ccccc1C(=O)c1cc(Cl)ccc1-n1nc(nc1CNC(=O)CN)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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.336 g/mol  logS: -4.78391  SlogP: 2.3482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234785  Sterimol/B1: 2.35745  Sterimol/B2: 2.87415  Sterimol/B3: 6.56925
  Sterimol/B4: 11.9305  Sterimol/L: 15.0106 
 
 Surface and Volume Properties
  Accessible surface: 704.882  Positive charged surface: 405.961  Negative charged surface: 298.921  Volume: 411.75
  Hydrophobic surface: 526.096  Hydrophilic surface: 178.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules


MMs02700708
PUBCHEM-ZINC00538301