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PUBCHEM-ZINC02011108

 MMsINC code: MMs02849236
Type: Neutral
Formula: C15H10Cl2N4O2
SMILES:   Clc1ccccc1Oc1nc(nc(Oc2ccccc2Cl)n1)N
InChI:   InChI=1/C15H10Cl2N4O2/c16-9-5-1-3-7-11(9)22-14-19-13(18)20-15(21-14)23-12-8-4-2-6-10(12)17/h1-8H,(H2,18,19,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.13955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.177 g/mol  logS: -7.0103  SlogP: 4.3452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793957  Sterimol/B1: 3.50606  Sterimol/B2: 3.61577  Sterimol/B3: 4.23311
  Sterimol/B4: 5.84377  Sterimol/L: 16.4552 
 
 Surface and Volume Properties
  Accessible surface: 560.337  Positive charged surface: 265.66  Negative charged surface: 294.677  Volume: 288.375
  Hydrophobic surface: 451.41  Hydrophilic surface: 108.927
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.