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PUBCHEM-ZINC01750872

 MMsINC code: MMs02819961
Type: Neutral
Formula: C21H19Cl2N5O
SMILES:   Clc1ccc(cc1)-c1c(nc(nc1N)N)CNc1ccc(cc1)\C=C\C(=O)CCl
InChI:   InChI=1/C21H19Cl2N5O/c22-11-17(29)10-3-13-1-8-16(9-2-13)26-12-18-19(20(24)28-21(25)27-18)14-4-6-15(23)7-5-14/h1-10,26H,11-12H2,(H4,24,25,27,28)/b10-3+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.323 g/mol  logS: -7.09646  SlogP: 4.661  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0754073  Sterimol/B1: 2.43464  Sterimol/B2: 4.91187  Sterimol/B3: 5.5644
  Sterimol/B4: 8.45975  Sterimol/L: 19.7691 
 
 Surface and Volume Properties
  Accessible surface: 695.15  Positive charged surface: 364.093  Negative charged surface: 329.378  Volume: 385.875
  Hydrophobic surface: 410.547  Hydrophilic surface: 284.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.