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PHARMEK-ZINC01263562

 MMsINC code: MMs02619607
Type: Neutral
Formula: C23H19ClN4O4
SMILES:   Clc1ccccc1CN1c2c(cccc2)C2(c3c(OC(N)=C2C(OC)=O)[nH]nc3C)C1=O
InChI:   InChI=1/C23H19ClN4O4/c1-12-17-20(27-26-12)32-19(25)18(21(29)31-2)23(17)14-8-4-6-10-16(14)28(22(23)30)11-13-7-3-5-9-15(13)24/h3-10H,11,25H2,1-2H3,(H,26,27)/t23-/m0/s1

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Potential Energy
Epot(MMFF94)=109.269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.882 g/mol  logS: -6.00063  SlogP: 3.20652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.329164  Sterimol/B1: 3.95152  Sterimol/B2: 5.05534  Sterimol/B3: 6.33057
  Sterimol/B4: 7.43506  Sterimol/L: 14.6825 
 
 Surface and Volume Properties
  Accessible surface: 614.867  Positive charged surface: 364.997  Negative charged surface: 249.87  Volume: 389.375
  Hydrophobic surface: 462.055  Hydrophilic surface: 152.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.