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CHEMSTAR-ZINC04106495

 MMsINC code: MMs01102652
Type: Neutral
Formula: C27H19ClFN5O4
SMILES:   Clc1nc(Oc2cc(ccc2OC)\C=N\NC(=O)CN2c3c(cccc3)C(=O)c3c2cccc3)c
(F)cn1
InChI:   InChI=1/C27H19ClFN5O4/c1-37-22-11-10-16(12-23(22)38-26-19(29)14-30-27(28)32-26)13-31-33-24(35)15-34-20-8-4-2-6-17(20)25(36)18-7-3-5-9-21(18)34/h2-14H,15H2,1H3,(H,33,35)/b31-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 531.931 g/mol  logS: -8.42139  SlogP: 4.9028  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0713095  Sterimol/B1: 1.969  Sterimol/B2: 4.15682  Sterimol/B3: 6.96127
  Sterimol/B4: 7.75387  Sterimol/L: 21.5397 
 
 Surface and Volume Properties
  Accessible surface: 820.815  Positive charged surface: 463.179  Negative charged surface: 357.636  Volume: 459.375
  Hydrophobic surface: 674.925  Hydrophilic surface: 145.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.