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CHEMBLOCK-ZINC02192845

 MMsINC code: MMs00530434
Type: Neutral
Formula: C18H18Cl2N4O3
SMILES:   Clc1cc(Cl)cnc1NNC1CC(=O)N(C1=O)c1ccc(OCCC)cc1
InChI:   InChI=1/C18H18Cl2N4O3/c1-2-7-27-13-5-3-12(4-6-13)24-16(25)9-15(18(24)26)22-23-17-14(20)8-11(19)10-21-17/h3-6,8,10,15,22H,2,7,9H2,1H3,(H,21,23)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.273 g/mol  logS: -4.10663  SlogP: 3.4258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473763  Sterimol/B1: 3.86171  Sterimol/B2: 4.03602  Sterimol/B3: 4.32474
  Sterimol/B4: 7.30275  Sterimol/L: 18.5377 
 
 Surface and Volume Properties
  Accessible surface: 653.646  Positive charged surface: 350.353  Negative charged surface: 303.294  Volume: 353
  Hydrophobic surface: 515.931  Hydrophilic surface: 137.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.