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PUBCHEM-ZINC00797009

 MMsINC code: MMs02738376
Type: Neutral
Formula: C18H18ClN5O3
SMILES:   Clc1ccc(cc1)-c1nn(nn1)CC(=O)NCc1ccc(OC)cc1OC
InChI:   InChI=1/C18H18ClN5O3/c1-26-15-8-5-13(16(9-15)27-2)10-20-17(25)11-24-22-18(21-23-24)12-3-6-14(19)7-4-12/h3-9H,10-11H2,1-2H3,(H,20,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.827 g/mol  logS: -4.69065  SlogP: 2.8599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218532  Sterimol/B1: 3.10212  Sterimol/B2: 3.43374  Sterimol/B3: 3.60101
  Sterimol/B4: 6.26207  Sterimol/L: 22.3926 
 
 Surface and Volume Properties
  Accessible surface: 675.864  Positive charged surface: 411.269  Negative charged surface: 264.595  Volume: 345.75
  Hydrophobic surface: 551.519  Hydrophilic surface: 124.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.