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IBS-ZINC01815754

 MMsINC code: MMs01776719
Type: Neutral
Formula: C24H18ClN5O3
SMILES:   Clc1ccccc1\C=N\NC(=O)C(NC(=O)c1ccccc1)C1=NNC(=O)c2c1cccc2
InChI:   InChI=1/C24H18ClN5O3/c25-19-13-7-4-10-16(19)14-26-29-24(33)21(27-22(31)15-8-2-1-3-9-15)20-17-11-5-6-12-18(17)23(32)30-28-20/h1-14,21H,(H,27,31)(H,29,33)(H,30,32)/b26-14+/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.893 g/mol  logS: -7.04592  SlogP: 2.7364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736889  Sterimol/B1: 3.15003  Sterimol/B2: 4.00195  Sterimol/B3: 4.63817
  Sterimol/B4: 9.92372  Sterimol/L: 19.1718 
 
 Surface and Volume Properties
  Accessible surface: 726.253  Positive charged surface: 368.02  Negative charged surface: 358.234  Volume: 408.875
  Hydrophobic surface: 550.082  Hydrophilic surface: 176.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.