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NANOSIN-ZINC04255857

 MMsINC code: MMs02204464
Type: Neutral
Formula: C20H17Cl2N3O
SMILES:   Clc1cc(Cl)ccc1C(=O)/C(/n1ccnc1)=C/c1ccc(N(C)C)cc1
InChI:   InChI=1/C20H17Cl2N3O/c1-24(2)16-6-3-14(4-7-16)11-19(25-10-9-23-13-25)20(26)17-8-5-15(21)12-18(17)22/h3-13H,1-2H3/b19-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.282 g/mol  logS: -5.71762  SlogP: 5.1369  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0666735  Sterimol/B1: 2.99357  Sterimol/B2: 3.47989  Sterimol/B3: 4.80321
  Sterimol/B4: 6.47021  Sterimol/L: 18.0001 
 
 Surface and Volume Properties
  Accessible surface: 601.761  Positive charged surface: 340.348  Negative charged surface: 261.414  Volume: 350.875
  Hydrophobic surface: 548.49  Hydrophilic surface: 53.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.