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PUBCHEM-ZINC06457073

 MMsINC code: MMs03743391
Type: Tautomer
Formula: C25H15Cl2N5O4
SMILES:   Clc1cc2nc(oc2cc1)/C(=C/Nc1nc(N\C=C(/C=O)\c2oc3c(n2)cc(Cl)cc3
)ccc1)/C=O
InChI:   InChI=1/C25H15Cl2N5O4/c26-16-4-6-20-18(8-16)30-24(35-20)14(12-33)10-28-22-2-1-3-23(32-22)29-11-15(13-34)25-31-19-9-17(27)5-7-21(19)36-25/h1-13H,(H2,28,29,32)/b14-10+,15-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 520.332 g/mol  logS: -6.89964  SlogP: 5.9746  Reactive groups: 1
 
 Topological Properties
  Globularity: 5.97838e-08  Sterimol/B1: 2.09794  Sterimol/B2: 2.09928  Sterimol/B3: 3.07405
  Sterimol/B4: 6.66308  Sterimol/L: 28.0598 
 
 Surface and Volume Properties
  Accessible surface: 796.246  Positive charged surface: 373.389  Negative charged surface: 422.857  Volume: 439.125
  Hydrophobic surface: 556.134  Hydrophilic surface: 240.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs03743390
PUBCHEM-ZINC06457073