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ASINEX-ZINC00840411

 MMsINC code: MMs00187749
Type: Neutral
Formula: C15H13Cl2N3O3
SMILES:   Clc1cc(Cl)ccc1OC(C(=O)NNC(=O)c1ccncc1)C
InChI:   InChI=1/C15H13Cl2N3O3/c1-9(23-13-3-2-11(16)8-12(13)17)14(21)19-20-15(22)10-4-6-18-7-5-10/h2-9H,1H3,(H,19,21)(H,20,22)/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.193 g/mol  logS: -4.19787  SlogP: 2.6169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293845  Sterimol/B1: 2.39071  Sterimol/B2: 2.52742  Sterimol/B3: 5.04765
  Sterimol/B4: 6.37702  Sterimol/L: 19.3143 
 
 Surface and Volume Properties
  Accessible surface: 592.09  Positive charged surface: 288.582  Negative charged surface: 303.508  Volume: 299.375
  Hydrophobic surface: 455.407  Hydrophilic surface: 136.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.