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PUBCHEM-ZINC05586669

 MMsINC code: MMs03314708
Type: Neutral
Formula: C17H13Cl2N5O3
SMILES:   Clc1cc(Nc2nc(nc(Cl)n2)Nc2cc3OCOc3cc2)ccc1OC
InChI:   InChI=1/C17H13Cl2N5O3/c1-25-12-4-2-9(6-11(12)18)20-16-22-15(19)23-17(24-16)21-10-3-5-13-14(7-10)27-8-26-13/h2-7H,8H2,1H3,(H2,20,21,22,23,24)

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Potential Energy
Epot(MMFF94)=37.1866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.229 g/mol  logS: -6.97012  SlogP: 4.4029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311276  Sterimol/B1: 2.94616  Sterimol/B2: 3.74033  Sterimol/B3: 4.90698
  Sterimol/B4: 5.11696  Sterimol/L: 19.3543 
 
 Surface and Volume Properties
  Accessible surface: 631.857  Positive charged surface: 362.239  Negative charged surface: 269.618  Volume: 334
  Hydrophobic surface: 475.871  Hydrophilic surface: 155.986
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.