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PUBCHEM-ZINC00626158

 MMsINC code: MMs02715205
Type: Neutral
Formula: C16H13Cl2N5O
SMILES:   Clc1cc(-c2nc(nc(n2)N)Nc2cc(Cl)ccc2)c(OC)cc1
InChI:   InChI=1/C16H13Cl2N5O/c1-24-13-6-5-10(18)8-12(13)14-21-15(19)23-16(22-14)20-11-4-2-3-9(17)7-11/h2-8H,1H3,(H3,19,20,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.22 g/mol  logS: -7.1995  SlogP: 4.1798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170672  Sterimol/B1: 2.46499  Sterimol/B2: 2.64878  Sterimol/B3: 3.77308
  Sterimol/B4: 8.64388  Sterimol/L: 16.1429 
 
 Surface and Volume Properties
  Accessible surface: 586.286  Positive charged surface: 312.695  Negative charged surface: 267.61  Volume: 308.375
  Hydrophobic surface: 459.774  Hydrophilic surface: 126.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.