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PUBCHEM-ZINC02755817

 MMsINC code: MMs02917612
Type: Neutral
Formula: C17H16Cl3N5O
SMILES:   Clc1cccc(Cl)c1Cn1nc(C)c(NC(=O)c2nn(cc2Cl)C)c1C
InChI:   InChI=1/C17H16Cl3N5O/c1-9-15(21-17(26)16-14(20)8-24(3)23-16)10(2)25(22-9)7-11-12(18)5-4-6-13(11)19/h4-6,8H,7H2,1-3H3,(H,21,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.708 g/mol  logS: -4.76544  SlogP: 5.11984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731445  Sterimol/B1: 2.21729  Sterimol/B2: 2.60316  Sterimol/B3: 4.79838
  Sterimol/B4: 7.69255  Sterimol/L: 16.5173 
 
 Surface and Volume Properties
  Accessible surface: 628.431  Positive charged surface: 329.906  Negative charged surface: 298.525  Volume: 347.25
  Hydrophobic surface: 538.709  Hydrophilic surface: 89.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.