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NCID-ZINC05103472

 MMsINC code: MMs02439884
Type: Neutral
Formula: C21H19Cl2N3O3
SMILES:   ClC(Cl)C(=O)NC(C(O)c1ccc(N=Nc2c3c(ccc2)cccc3)cc1)CO
InChI:   InChI=1/C21H19Cl2N3O3/c22-20(23)21(29)24-18(12-27)19(28)14-8-10-15(11-9-14)25-26-17-7-3-5-13-4-1-2-6-16(13)17/h1-11,18-20,27-28H,12H2,(H,24,29)/b26-25-/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=208.605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.307 g/mol  logS: -6.3079  SlogP: 5.0848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148571  Sterimol/B1: 3.19478  Sterimol/B2: 3.72187  Sterimol/B3: 6.24772
  Sterimol/B4: 6.86154  Sterimol/L: 16.2873 
 
 Surface and Volume Properties
  Accessible surface: 624.786  Positive charged surface: 293.537  Negative charged surface: 322.256  Volume: 375
  Hydrophobic surface: 423.704  Hydrophilic surface: 201.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.