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NCID-ZINC01650421

MMsINC code: MMs02290127

Type: Neutral
Formula: C20H16ClN3O
SMILES:   Clc1nc(nc2oc(c(c12)-c1ccccc1)-c1ccccc1)N(C)C
InChI:   InChI=1/C20H16ClN3O/c1-24(2)20-22-18(21)16-15(13-9-5-3-6-10-13)17(25-19(16)23-20)14-11-7-4-8-12-14/h3-12H,1-2H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=57.908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.821 g/mol  logS: -8.89383  SlogP: 5.2762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608581  Sterimol/B1: 3.08576  Sterimol/B2: 3.87969  Sterimol/B3: 3.9798
  Sterimol/B4: 7.40891  Sterimol/L: 15.518 
 
 Surface and Volume Properties
  Accessible surface: 587.441  Positive charged surface: 380.335  Negative charged surface: 202.349  Volume: 329.875
  Hydrophobic surface: 532.012  Hydrophilic surface: 55.429
 
 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.